 Entering Gaussian System, Link 0=g09
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe "/gpfs/scratch/jdb488/Gau-12299.inp" -scrdir="/gpfs/scratch/jdb488/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe PID=     12300.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
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 Rights clause in FAR 52.227-19.
  
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 Warning -- This program may not be used in any manner that
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                23-Mar-2021 
 ******************************************
 %nproc=4
 Will use up to    4 processors via shared memory.
 %mem=6GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFine) SCRF=PCM Opt=(CalcFC,M
 axStep=3) freq
 ----------------------------------------------------------------------
 1/8=3,10=4,14=-1,18=20,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,13=1/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/10=1,18=20,25=1/1,2,3,16;
 1/8=3,10=4,14=-1,18=20,19=15,26=4/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=1,74=-3,75=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/8=3,14=-1,18=20,19=15,26=4/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 Leave Link    1 at Tue Mar 23 13:00:14 2021, MaxMem=   805306368 cpu:         2.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l101.exe)
 --------------------------------
 Alanine_SS_H_Neu_CuCl_H2O_nodisp
 --------------------------------
 Symbolic Z-matrix:
 Charge =  2 Multiplicity = 2
 C                     4.51928  -1.44222  -0.52008 
 C                     3.21716  -1.2304    0.23487 
 H                     4.79188  -2.49072  -0.48539 
 H                     5.32732  -0.89199  -0.0546 
 H                     4.43417  -1.1294   -1.55455 
 H                     3.33851  -1.50004   1.2803 
 C                    -4.15429  -1.35119  -0.40567 
 C                    -2.94655  -0.79656   0.34104 
 H                    -3.92452  -1.51117  -1.45421 
 H                    -4.9678   -0.64043  -0.32986 
 H                    -4.50898  -2.28445   0.02181 
 H                    -3.18412  -0.70878   1.40019 
 Cu                   -0.50205   0.80788  -0.03121 
 Cl                   -0.4602    3.06413  -0.17851 
 O                    -0.46449   0.82538   2.26262 
 O                    -0.46494   0.47776  -2.33556 
 H                    -0.20366   1.24609  -2.837 
 H                    -0.04489  -0.26923  -2.75345 
 H                    -0.21615   1.66447   2.64511 
 H                    -0.09973   0.14772   2.82863 
 N                     2.15161  -2.11877  -0.31264 
 C                     2.69238   0.19648   0.21887 
 O                     1.55251   0.43213  -0.07639 
 O                     3.50086   1.16151   0.55362 
 H                     4.38484   0.87803   0.78966 
 H                     2.31112  -3.07835  -0.01969 
 H                     2.14168  -2.11513  -1.33028 
 H                     1.21025  -1.85106  -0.00679 
 C                    -1.73193  -1.69993   0.29763 
 N                    -2.52733   0.52897  -0.13511 
 O                    -0.61372  -1.23797   0.14211 
 O                    -1.86134  -2.9768    0.46803 
 H                    -2.77082  -3.25716   0.58195 
 H                    -3.0291    1.25344   0.3537 
 H                    -2.74445   0.63484  -1.11691 
 
 Add virtual bond connecting atoms O15        and Cu13       Dist= 4.34D+00.
 Add virtual bond connecting atoms O16        and Cu13       Dist= 4.40D+00.
 NAtoms=     35 NQM=       35 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12           1           1           1           1          12          12           1           1
 AtmWgt=  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250   1.0078250  12.0000000  12.0000000   1.0078250   1.0078250
 NucSpn=           0           0           1           1           1           1           0           0           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460   0.0000000   0.0000000   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   1.0000000   6.0000000   6.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=           1           1          63          35          16          16           1           1           1           1
 AtmWgt=   1.0078250   1.0078250  62.9295992  34.9688527  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           3           3           0           0           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000 -22.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.2233000   0.8218740   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000  29.0000000  17.0000000   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=          14          12          16          16           1           1           1           1          12          14
 AtmWgt=  14.0030740  12.0000000  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250  12.0000000  14.0030740
 NucSpn=           2           0           0           0           1           1           1           1           0           2
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000
 NMagM=    0.4037610   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460   0.0000000   0.4037610
 AtZNuc=   7.0000000   6.0000000   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000   6.0000000   7.0000000

  Atom        31          32          33          34          35
 IAtWgt=          16          16           1           1           1
 AtmWgt=  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Tue Mar 23 13:00:14 2021, MaxMem=   805306368 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.52           calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.0839         calculate D2E/DX2 analytically  !
 ! R3    R(1,4)                  1.0827         calculate D2E/DX2 analytically  !
 ! R4    R(1,5)                  1.0841         calculate D2E/DX2 analytically  !
 ! R5    R(2,6)                  1.0864         calculate D2E/DX2 analytically  !
 ! R6    R(2,21)                 1.4914         calculate D2E/DX2 analytically  !
 ! R7    R(2,22)                 1.5204         calculate D2E/DX2 analytically  !
 ! R8    R(7,8)                  1.5244         calculate D2E/DX2 analytically  !
 ! R9    R(7,9)                  1.0853         calculate D2E/DX2 analytically  !
 ! R10   R(7,10)                 1.0829         calculate D2E/DX2 analytically  !
 ! R11   R(7,11)                 1.0861         calculate D2E/DX2 analytically  !
 ! R12   R(8,12)                 1.089          calculate D2E/DX2 analytically  !
 ! R13   R(8,29)                 1.5144         calculate D2E/DX2 analytically  !
 ! R14   R(8,30)                 1.4695         calculate D2E/DX2 analytically  !
 ! R15   R(13,14)                2.2614         calculate D2E/DX2 analytically  !
 ! R16   R(13,15)                2.2942         calculate D2E/DX2 analytically  !
 ! R17   R(13,16)                2.3282         calculate D2E/DX2 analytically  !
 ! R18   R(13,23)                2.0891         calculate D2E/DX2 analytically  !
 ! R19   R(13,30)                2.047          calculate D2E/DX2 analytically  !
 ! R20   R(13,31)                2.0562         calculate D2E/DX2 analytically  !
 ! R21   R(15,19)                0.955          calculate D2E/DX2 analytically  !
 ! R22   R(15,20)                0.9553         calculate D2E/DX2 analytically  !
 ! R23   R(16,17)                0.954          calculate D2E/DX2 analytically  !
 ! R24   R(16,18)                0.9534         calculate D2E/DX2 analytically  !
 ! R25   R(21,26)                1.0159         calculate D2E/DX2 analytically  !
 ! R26   R(21,27)                1.0177         calculate D2E/DX2 analytically  !
 ! R27   R(21,28)                1.0254         calculate D2E/DX2 analytically  !
 ! R28   R(22,23)                1.2008         calculate D2E/DX2 analytically  !
 ! R29   R(22,24)                1.3027         calculate D2E/DX2 analytically  !
 ! R30   R(24,25)                0.9579         calculate D2E/DX2 analytically  !
 ! R31   R(29,31)                1.2198         calculate D2E/DX2 analytically  !
 ! R32   R(29,32)                1.2947         calculate D2E/DX2 analytically  !
 ! R33   R(30,34)                1.0078         calculate D2E/DX2 analytically  !
 ! R34   R(30,35)                1.0111         calculate D2E/DX2 analytically  !
 ! R35   R(32,33)                0.9585         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              109.5332         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,4)              110.7913         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,5)              111.4987         calculate D2E/DX2 analytically  !
 ! A4    A(3,1,4)              106.8657         calculate D2E/DX2 analytically  !
 ! A5    A(3,1,5)              109.234          calculate D2E/DX2 analytically  !
 ! A6    A(4,1,5)              108.7954         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,6)              110.3442         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,21)             110.2858         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,22)             114.9135         calculate D2E/DX2 analytically  !
 ! A10   A(6,2,21)             106.5716         calculate D2E/DX2 analytically  !
 ! A11   A(6,2,22)             106.3556         calculate D2E/DX2 analytically  !
 ! A12   A(21,2,22)            107.9718         calculate D2E/DX2 analytically  !
 ! A13   A(8,7,9)              111.0481         calculate D2E/DX2 analytically  !
 ! A14   A(8,7,10)             108.788          calculate D2E/DX2 analytically  !
 ! A15   A(8,7,11)             112.2462         calculate D2E/DX2 analytically  !
 ! A16   A(9,7,10)             108.8706         calculate D2E/DX2 analytically  !
 ! A17   A(9,7,11)             108.8298         calculate D2E/DX2 analytically  !
 ! A18   A(10,7,11)            106.9242         calculate D2E/DX2 analytically  !
 ! A19   A(7,8,12)             109.4446         calculate D2E/DX2 analytically  !
 ! A20   A(7,8,29)             113.8516         calculate D2E/DX2 analytically  !
 ! A21   A(7,8,30)             113.2962         calculate D2E/DX2 analytically  !
 ! A22   A(12,8,29)            104.5329         calculate D2E/DX2 analytically  !
 ! A23   A(12,8,30)            107.7377         calculate D2E/DX2 analytically  !
 ! A24   A(29,8,30)            107.4571         calculate D2E/DX2 analytically  !
 ! A25   A(14,13,15)            93.2797         calculate D2E/DX2 analytically  !
 ! A26   A(14,13,16)            94.3994         calculate D2E/DX2 analytically  !
 ! A27   A(14,13,23)            99.1976         calculate D2E/DX2 analytically  !
 ! A28   A(14,13,30)            98.6817         calculate D2E/DX2 analytically  !
 ! A29   A(15,13,23)            90.3947         calculate D2E/DX2 analytically  !
 ! A30   A(15,13,30)            93.8981         calculate D2E/DX2 analytically  !
 ! A31   A(15,13,31)            85.6529         calculate D2E/DX2 analytically  !
 ! A32   A(16,13,23)            86.4121         calculate D2E/DX2 analytically  !
 ! A33   A(16,13,30)            86.9169         calculate D2E/DX2 analytically  !
 ! A34   A(16,13,31)            86.7445         calculate D2E/DX2 analytically  !
 ! A35   A(23,13,30)           161.3338         calculate D2E/DX2 analytically  !
 ! A36   A(23,13,31)            82.8929         calculate D2E/DX2 analytically  !
 ! A37   A(30,13,31)            79.3378         calculate D2E/DX2 analytically  !
 ! A38   A(13,15,19)           114.2932         calculate D2E/DX2 analytically  !
 ! A39   A(13,15,20)           126.3862         calculate D2E/DX2 analytically  !
 ! A40   A(19,15,20)           106.6588         calculate D2E/DX2 analytically  !
 ! A41   A(13,16,17)           114.231          calculate D2E/DX2 analytically  !
 ! A42   A(13,16,18)           123.4989         calculate D2E/DX2 analytically  !
 ! A43   A(17,16,18)           106.2579         calculate D2E/DX2 analytically  !
 ! A44   A(2,21,26)            110.1573         calculate D2E/DX2 analytically  !
 ! A45   A(2,21,27)            111.8348         calculate D2E/DX2 analytically  !
 ! A46   A(2,21,28)            113.0108         calculate D2E/DX2 analytically  !
 ! A47   A(26,21,27)           107.0525         calculate D2E/DX2 analytically  !
 ! A48   A(26,21,28)           107.743          calculate D2E/DX2 analytically  !
 ! A49   A(27,21,28)           106.7601         calculate D2E/DX2 analytically  !
 ! A50   A(2,22,23)            120.9567         calculate D2E/DX2 analytically  !
 ! A51   A(2,22,24)            118.5754         calculate D2E/DX2 analytically  !
 ! A52   A(23,22,24)           120.4591         calculate D2E/DX2 analytically  !
 ! A53   A(13,23,22)           164.4723         calculate D2E/DX2 analytically  !
 ! A54   A(22,24,25)           114.6351         calculate D2E/DX2 analytically  !
 ! A55   A(8,29,31)            120.8635         calculate D2E/DX2 analytically  !
 ! A56   A(8,29,32)            120.2913         calculate D2E/DX2 analytically  !
 ! A57   A(31,29,32)           118.8097         calculate D2E/DX2 analytically  !
 ! A58   A(8,30,13)            112.8737         calculate D2E/DX2 analytically  !
 ! A59   A(8,30,34)            110.4422         calculate D2E/DX2 analytically  !
 ! A60   A(8,30,35)            110.3546         calculate D2E/DX2 analytically  !
 ! A61   A(13,30,34)           111.7185         calculate D2E/DX2 analytically  !
 ! A62   A(13,30,35)           104.328          calculate D2E/DX2 analytically  !
 ! A63   A(34,30,35)           106.7856         calculate D2E/DX2 analytically  !
 ! A64   A(13,31,29)           115.9333         calculate D2E/DX2 analytically  !
 ! A65   A(29,32,33)           113.5132         calculate D2E/DX2 analytically  !
 ! A66   L(14,13,31,15,-1)     178.9326         calculate D2E/DX2 analytically  !
 ! A67   L(15,13,16,14,-1)     187.6791         calculate D2E/DX2 analytically  !
 ! A68   L(14,13,31,15,-2)     177.9221         calculate D2E/DX2 analytically  !
 ! A69   L(15,13,16,14,-2)     178.0017         calculate D2E/DX2 analytically  !
 ! D1    D(3,1,2,6)             61.9735         calculate D2E/DX2 analytically  !
 ! D2    D(3,1,2,21)           -55.5012         calculate D2E/DX2 analytically  !
 ! D3    D(3,1,2,22)          -177.8034         calculate D2E/DX2 analytically  !
 ! D4    D(4,1,2,6)            -55.6716         calculate D2E/DX2 analytically  !
 ! D5    D(4,1,2,21)          -173.1463         calculate D2E/DX2 analytically  !
 ! D6    D(4,1,2,22)            64.5516         calculate D2E/DX2 analytically  !
 ! D7    D(5,1,2,6)           -177.0009         calculate D2E/DX2 analytically  !
 ! D8    D(5,1,2,21)            65.5244         calculate D2E/DX2 analytically  !
 ! D9    D(5,1,2,22)           -56.7778         calculate D2E/DX2 analytically  !
 ! D10   D(1,2,21,26)           74.0214         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,21,27)          -44.8996         calculate D2E/DX2 analytically  !
 ! D12   D(1,2,21,28)         -165.4085         calculate D2E/DX2 analytically  !
 ! D13   D(6,2,21,26)          -45.7606         calculate D2E/DX2 analytically  !
 ! D14   D(6,2,21,27)         -164.6817         calculate D2E/DX2 analytically  !
 ! D15   D(6,2,21,28)           74.8095         calculate D2E/DX2 analytically  !
 ! D16   D(22,2,21,26)        -159.6767         calculate D2E/DX2 analytically  !
 ! D17   D(22,2,21,27)          81.4023         calculate D2E/DX2 analytically  !
 ! D18   D(22,2,21,28)         -39.1065         calculate D2E/DX2 analytically  !
 ! D19   D(1,2,22,23)          130.1713         calculate D2E/DX2 analytically  !
 ! D20   D(1,2,22,24)          -50.9018         calculate D2E/DX2 analytically  !
 ! D21   D(6,2,22,23)         -107.43           calculate D2E/DX2 analytically  !
 ! D22   D(6,2,22,24)           71.4969         calculate D2E/DX2 analytically  !
 ! D23   D(21,2,22,23)           6.6294         calculate D2E/DX2 analytically  !
 ! D24   D(21,2,22,24)        -174.4437         calculate D2E/DX2 analytically  !
 ! D25   D(9,7,8,12)          -176.253          calculate D2E/DX2 analytically  !
 ! D26   D(9,7,8,29)           -59.6986         calculate D2E/DX2 analytically  !
 ! D27   D(9,7,8,30)            63.4967         calculate D2E/DX2 analytically  !
 ! D28   D(10,7,8,12)           63.9468         calculate D2E/DX2 analytically  !
 ! D29   D(10,7,8,29)         -179.4987         calculate D2E/DX2 analytically  !
 ! D30   D(10,7,8,30)          -56.3034         calculate D2E/DX2 analytically  !
 ! D31   D(11,7,8,12)          -54.1765         calculate D2E/DX2 analytically  !
 ! D32   D(11,7,8,29)           62.378          calculate D2E/DX2 analytically  !
 ! D33   D(11,7,8,30)         -174.4267         calculate D2E/DX2 analytically  !
 ! D34   D(7,8,29,31)          139.184          calculate D2E/DX2 analytically  !
 ! D35   D(7,8,29,32)          -43.0062         calculate D2E/DX2 analytically  !
 ! D36   D(12,8,29,31)        -101.4344         calculate D2E/DX2 analytically  !
 ! D37   D(12,8,29,32)          76.3754         calculate D2E/DX2 analytically  !
 ! D38   D(30,8,29,31)          12.8614         calculate D2E/DX2 analytically  !
 ! D39   D(30,8,29,32)        -169.3287         calculate D2E/DX2 analytically  !
 ! D40   D(7,8,30,13)         -146.363          calculate D2E/DX2 analytically  !
 ! D41   D(7,8,30,34)           87.7725         calculate D2E/DX2 analytically  !
 ! D42   D(7,8,30,35)          -30.0678         calculate D2E/DX2 analytically  !
 ! D43   D(12,8,30,13)          92.421          calculate D2E/DX2 analytically  !
 ! D44   D(12,8,30,34)         -33.4434         calculate D2E/DX2 analytically  !
 ! D45   D(12,8,30,35)        -151.2838         calculate D2E/DX2 analytically  !
 ! D46   D(29,8,30,13)         -19.7128         calculate D2E/DX2 analytically  !
 ! D47   D(29,8,30,34)        -145.5772         calculate D2E/DX2 analytically  !
 ! D48   D(29,8,30,35)          96.5824         calculate D2E/DX2 analytically  !
 ! D49   D(14,13,15,19)        -15.0215         calculate D2E/DX2 analytically  !
 ! D50   D(14,13,15,20)       -151.3497         calculate D2E/DX2 analytically  !
 ! D51   D(23,13,15,19)         84.2145         calculate D2E/DX2 analytically  !
 ! D52   D(23,13,15,20)        -52.1137         calculate D2E/DX2 analytically  !
 ! D53   D(30,13,15,19)       -113.9642         calculate D2E/DX2 analytically  !
 ! D54   D(30,13,15,20)        109.7075         calculate D2E/DX2 analytically  !
 ! D55   D(31,13,15,19)        167.0564         calculate D2E/DX2 analytically  !
 ! D56   D(31,13,15,20)         30.7282         calculate D2E/DX2 analytically  !
 ! D57   D(19,15,16,17)          0.9223         calculate D2E/DX2 analytically  !
 ! D58   D(19,15,16,18)        132.4216         calculate D2E/DX2 analytically  !
 ! D59   D(20,15,16,17)       -135.0782         calculate D2E/DX2 analytically  !
 ! D60   D(20,15,16,18)         -3.5789         calculate D2E/DX2 analytically  !
 ! D61   D(14,13,16,17)         15.9165         calculate D2E/DX2 analytically  !
 ! D62   D(14,13,16,18)        147.679          calculate D2E/DX2 analytically  !
 ! D63   D(23,13,16,17)        -83.0468         calculate D2E/DX2 analytically  !
 ! D64   D(23,13,16,18)         48.7156         calculate D2E/DX2 analytically  !
 ! D65   D(30,13,16,17)        114.3966         calculate D2E/DX2 analytically  !
 ! D66   D(30,13,16,18)       -113.8409         calculate D2E/DX2 analytically  !
 ! D67   D(31,13,16,17)       -166.1201         calculate D2E/DX2 analytically  !
 ! D68   D(31,13,16,18)        -34.3576         calculate D2E/DX2 analytically  !
 ! D69   D(14,13,23,22)         98.7567         calculate D2E/DX2 analytically  !
 ! D70   D(15,13,23,22)          5.3702         calculate D2E/DX2 analytically  !
 ! D71   D(16,13,23,22)       -167.3609         calculate D2E/DX2 analytically  !
 ! D72   D(30,13,23,22)        -98.0923         calculate D2E/DX2 analytically  !
 ! D73   D(31,13,23,22)        -80.1995         calculate D2E/DX2 analytically  !
 ! D74   D(14,13,30,8)        -162.293          calculate D2E/DX2 analytically  !
 ! D75   D(14,13,30,34)        -37.1178         calculate D2E/DX2 analytically  !
 ! D76   D(14,13,30,35)         77.8796         calculate D2E/DX2 analytically  !
 ! D77   D(15,13,30,8)         -68.3702         calculate D2E/DX2 analytically  !
 ! D78   D(15,13,30,34)         56.805          calculate D2E/DX2 analytically  !
 ! D79   D(15,13,30,35)        171.8024         calculate D2E/DX2 analytically  !
 ! D80   D(16,13,30,8)         103.7226         calculate D2E/DX2 analytically  !
 ! D81   D(16,13,30,34)       -131.1022         calculate D2E/DX2 analytically  !
 ! D82   D(16,13,30,35)        -16.1049         calculate D2E/DX2 analytically  !
 ! D83   D(23,13,30,8)          34.5315         calculate D2E/DX2 analytically  !
 ! D84   D(23,13,30,34)        159.7067         calculate D2E/DX2 analytically  !
 ! D85   D(23,13,30,35)        -85.2959         calculate D2E/DX2 analytically  !
 ! D86   D(31,13,30,8)          16.4583         calculate D2E/DX2 analytically  !
 ! D87   D(31,13,30,34)        141.6335         calculate D2E/DX2 analytically  !
 ! D88   D(31,13,30,35)       -103.3691         calculate D2E/DX2 analytically  !
 ! D89   D(15,13,31,29)         85.1105         calculate D2E/DX2 analytically  !
 ! D90   D(16,13,31,29)        -97.1619         calculate D2E/DX2 analytically  !
 ! D91   D(23,13,31,29)        176.0526         calculate D2E/DX2 analytically  !
 ! D92   D(30,13,31,29)         -9.6901         calculate D2E/DX2 analytically  !
 ! D93   D(2,22,23,13)          93.0971         calculate D2E/DX2 analytically  !
 ! D94   D(24,22,23,13)        -85.8096         calculate D2E/DX2 analytically  !
 ! D95   D(2,22,24,25)          -0.0794         calculate D2E/DX2 analytically  !
 ! D96   D(23,22,24,25)        178.853          calculate D2E/DX2 analytically  !
 ! D97   D(8,29,31,13)           0.6402         calculate D2E/DX2 analytically  !
 ! D98   D(32,29,31,13)       -177.2015         calculate D2E/DX2 analytically  !
 ! D99   D(8,29,32,33)           2.1904         calculate D2E/DX2 analytically  !
 ! D100  D(31,29,32,33)       -179.9552         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    210 maximum allowed number of steps=    210.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar 23 13:00:14 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.519283   -1.442220   -0.520082
      2          6           0        3.217159   -1.230395    0.234870
      3          1           0        4.791879   -2.490724   -0.485385
      4          1           0        5.327315   -0.891994   -0.054596
      5          1           0        4.434169   -1.129395   -1.554546
      6          1           0        3.338513   -1.500036    1.280299
      7          6           0       -4.154289   -1.351193   -0.405672
      8          6           0       -2.946548   -0.796556    0.341040
      9          1           0       -3.924518   -1.511170   -1.454212
     10          1           0       -4.967796   -0.640430   -0.329857
     11          1           0       -4.508977   -2.284451    0.021806
     12          1           0       -3.184120   -0.708779    1.400191
     13         29           0       -0.502050    0.807882   -0.031213
     14         17           0       -0.460199    3.064127   -0.178509
     15          8           0       -0.464487    0.825381    2.262617
     16          8           0       -0.464944    0.477755   -2.335559
     17          1           0       -0.203664    1.246093   -2.836997
     18          1           0       -0.044894   -0.269226   -2.753445
     19          1           0       -0.216153    1.664467    2.645109
     20          1           0       -0.099733    0.147722    2.828625
     21          7           0        2.151612   -2.118766   -0.312635
     22          6           0        2.692376    0.196479    0.218873
     23          8           0        1.552513    0.432129   -0.076387
     24          8           0        3.500855    1.161514    0.553615
     25          1           0        4.384839    0.878034    0.789656
     26          1           0        2.311118   -3.078349   -0.019691
     27          1           0        2.141675   -2.115133   -1.330277
     28          1           0        1.210245   -1.851057   -0.006791
     29          6           0       -1.731932   -1.699928    0.297632
     30          7           0       -2.527334    0.528966   -0.135105
     31          8           0       -0.613716   -1.237971    0.142106
     32          8           0       -1.861337   -2.976801    0.468034
     33          1           0       -2.770815   -3.257164    0.581953
     34          1           0       -3.029102    1.253444    0.353695
     35          1           0       -2.744453    0.634843   -1.116905
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519983   0.000000
     3  H    1.083916   2.141714   0.000000
     4  H    1.082747   2.156633   1.740175   0.000000
     5  H    1.084075   2.166408   1.767563   1.761794   0.000000
     6  H    2.153818   1.086441   2.492263   2.471233   3.061729
     7  C    8.674804   7.400212   9.018803   9.499207   8.667798
     8  C    7.543013   6.179868   7.964699   8.283867   7.627517
     9  H    8.495595   7.344071   8.824609   9.377565   8.368003
    10  H    9.522800   8.225598   9.934739  10.301862   9.493993
    11  H    9.083638   7.800616   9.316958   9.934657   9.154174
    12  H    7.972942   6.527360   8.387329   8.636811   8.182036
    13  Cu   5.524105   4.249457   6.254019   6.072201   5.517232
    14  Cl   6.724513   5.668930   7.650808   7.011531   6.590443
    15  O    6.141937   4.678941   6.795399   6.470226   6.510662
    16  O    5.641346   4.804453   6.314206   6.374109   5.214808
    17  H    5.907736   5.222202   6.667033   6.550183   5.366295
    18  H    5.214934   4.527125   5.785631   6.044192   4.715851
    19  H    6.488011   5.096774   7.221218   6.674874   6.860631
    20  H    5.922589   4.430411   6.470852   6.232722   6.434243
    21  N    2.471157   1.491427   2.671929   3.414183   2.780515
    22  C    2.563002   1.520402   3.482090   2.863994   2.817233
    23  O    3.537199   2.373165   4.382219   4.000363   3.595449
    24  O    2.994904   2.429673   4.010624   2.814742   3.250182
    25  H    2.667783   2.473204   3.624906   2.175781   3.086663
    26  H    2.793439   2.073800   2.591592   3.725428   3.265202
    27  H    2.600432   2.095021   2.806865   3.643039   2.505495
    28  H    3.373477   2.114551   3.669650   4.227571   3.648291
    29  C    6.309735   4.971710   6.618050   7.114056   6.463503
    30  N    7.327250   6.019255   7.925409   7.982551   7.295718
    31  O    5.179565   3.832005   5.584227   5.954346   5.326496
    32  O    6.636537   5.375446   6.738736   7.503085   6.865649
    33  H    7.593025   6.331200   7.676000   8.460433   7.810494
    34  H    8.062767   6.723046   8.711521   8.637089   8.063481
    35  H    7.578407   6.391183   8.183171   8.283307   7.405179
                    6          7          8          9         10
     6  H    0.000000
     7  C    7.681584   0.000000
     8  C    6.393675   1.524414   0.000000
     9  H    7.760753   1.085276   2.165647   0.000000
    10  H    8.504487   1.082925   2.135397   1.763744   0.000000
    11  H    7.986377   1.086053   2.181038   1.765838   1.742695
    12  H    6.571545   2.148270   1.089012   3.056082   2.485807
    13  Cu   4.668669   4.259187   2.947603   4.372209   4.704220
    14  Cl   6.114730   5.761333   4.621335   5.878968   5.836530
    15  O    4.564572   5.046967   3.533237   5.589821   5.399011
    16  O    5.608241   4.547613   3.866059   4.086716   5.054587
    17  H    6.086080   5.316453   4.668592   4.833151   5.704531
    18  H    5.406795   4.854876   4.274753   4.275735   5.499685
    19  H    4.951004   5.823262   4.338251   6.375035   6.061442
    20  H    4.115089   5.398782   3.896678   5.976922   5.856213
    21  N    2.080625   6.353126   5.307237   6.212224   7.271296
    22  C    2.102922   7.047139   5.726998   7.035522   7.725267
    23  O    2.960347   5.988009   4.682463   5.972661   6.612795
    24  O    2.763743   8.113887   6.741530   8.143143   8.703193
    25  H    2.644002   8.905895   7.533574   8.932449   9.541007
    26  H    2.288359   6.703248   5.742801   6.587644   7.682593
    27  H    2.936984   6.409186   5.515610   6.097444   7.329404
    28  H    2.511840   5.402517   4.302544   5.345684   6.303823
    29  C    5.168656   2.546383   1.514350   2.812831   3.462238
    30  N    6.366190   2.501037   1.469511   2.802556   2.713166
    31  O    4.121198   3.584486   2.382546   3.685686   4.420160
    32  O    5.466173   2.943398   2.438704   3.178021   3.968041
    33  H    6.395238   2.553846   2.478611   2.919845   3.536300
    34  H    6.999055   2.937145   2.051701   3.422483   2.795091
    35  H    6.877992   2.537288   2.053132   2.472186   2.681235
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.477485   0.000000
    13  Cu   5.061699   3.397452   0.000000
    14  Cl   6.711186   4.913945   2.261435   0.000000
    15  O    5.572270   3.239418   2.294204   3.312265   0.000000
    16  O    5.435178   4.770494   2.328169   3.367819   4.611298
    17  H    6.258851   5.537003   2.855431   3.230885   5.123582
    18  H    5.629493   5.225001   2.963056   4.232495   5.151223
    19  H    6.395624   3.998868   2.824566   3.160922   0.955005
    20  H    5.764992   3.505347   2.962489   4.204546   0.955318
    21  N    6.671038   5.778570   3.960605   5.805336   4.705730
    22  C    7.619274   6.062030   3.262011   4.280192   3.812898
    23  O    6.643125   5.090938   2.089129   3.314944   3.113499
    24  O    8.735840   6.993109   4.060828   4.454873   4.331006
    25  H    9.470526   7.757568   4.955848   5.402845   5.068367
    26  H    6.866272   6.150493   4.797587   6.740581   5.305848
    27  H    6.788812   6.147957   4.149803   5.909404   5.324246
    28  H    5.735691   4.753403   3.162674   5.194122   3.888221
    29  C    2.851267   2.075298   2.812447   4.953810   3.441623
    30  N    3.444829   2.078585   2.047038   3.271387   3.176833
    31  O    4.035177   2.910292   2.056216   4.316759   2.962475
    32  O    2.772808   2.786143   4.052251   6.234903   4.430384
    33  H    2.069092   2.708247   4.695516   6.773180   4.981060
    34  H    3.849270   2.229238   2.594739   3.187644   3.225596
    35  H    3.596176   2.886936   2.497407   3.464076   4.081142
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.953966   0.000000
    18  H    0.953442   1.525903   0.000000
    19  H    5.126133   5.498061   5.736975   0.000000
    20  H    5.187591   5.772044   5.597889   1.532236   0.000000
    21  N    4.204820   4.820996   3.768685   5.354196   4.480294
    22  C    4.070984   4.339018   4.067457   4.062161   3.822179
    23  O    3.029203   3.371596   3.195348   3.471797   3.354087
    24  O    4.954030   5.022635   5.055294   4.294585   4.378091
    25  H    5.783389   5.860242   5.787254   5.022978   4.980174
    26  H    5.071059   5.741266   4.573333   5.998547   4.932813
    27  H    3.811577   4.366768   3.195914   5.970630   5.238405
    28  H    3.694967   4.427363   3.409057   4.628833   3.708200
    29  C    3.644346   4.565144   3.768564   4.373487   3.533244
    30  N    3.016301   3.635097   3.695311   3.789526   3.849973
    31  O    3.017395   3.900483   3.105840   3.853210   3.066220
    32  O    4.663047   5.612837   4.583487   5.384018   4.293982
    33  H    5.270535   6.209574   5.242452   5.916533   4.876009
    34  H    3.795878   4.261886   4.569282   3.651329   3.991128
    35  H    2.589586   3.128570   3.283782   4.648137   4.774834
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.436244   0.000000
    23  O    2.630931   1.200832   0.000000
    24  O    3.651176   1.302683   2.173693   0.000000
    25  H    3.896557   1.911738   2.995151   0.957864   0.000000
    26  H    1.015902   3.305566   3.591957   4.440787   4.539640
    27  H    1.017697   2.836668   2.899637   4.016570   4.299413
    28  H    1.025368   2.537723   2.309747   3.825772   4.261492
    29  C    3.953450   4.814256   3.933591   5.969542   6.656040
    30  N    5.379083   5.242253   4.081418   6.100288   6.982490
    31  O    2.937623   3.604689   2.743997   4.780854   5.466475
    32  O    4.177251   5.555906   4.855056   6.773926   7.346966
    33  H    5.130938   6.473479   5.721491   7.671986   8.267187
    34  H    6.217362   5.819851   4.674476   6.533663   7.436230
    35  H    5.674563   5.615654   4.425798   6.486285   7.383828
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.635277   0.000000
    28  H    1.648737   1.639791   0.000000
    29  C    4.283339   4.222240   2.961743   0.000000
    30  N    6.036279   5.497212   4.432885   2.405804   0.000000
    31  O    3.459454   3.244920   1.929994   1.219836   2.619322
    32  O    4.202091   4.472192   3.305658   1.294676   3.619079
    33  H    5.120546   5.393831   4.262933   1.893436   3.861118
    34  H    6.886349   6.396875   5.266872   3.226174   1.007752
    35  H    6.367925   5.610895   4.801217   2.911575   1.011080
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.164790   0.000000
    33  H    2.987253   0.958505   0.000000
    34  H    3.476494   4.389957   4.523759   0.000000
    35  H    3.103640   4.041769   4.246708   1.620604   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.519283   -1.442220    0.520082
      2          6           0       -3.217159   -1.230395   -0.234870
      3          1           0       -4.791879   -2.490724    0.485385
      4          1           0       -5.327315   -0.891994    0.054596
      5          1           0       -4.434169   -1.129395    1.554546
      6          1           0       -3.338513   -1.500036   -1.280299
      7          6           0        4.154289   -1.351193    0.405672
      8          6           0        2.946548   -0.796556   -0.341040
      9          1           0        3.924518   -1.511170    1.454212
     10          1           0        4.967796   -0.640430    0.329857
     11          1           0        4.508977   -2.284451   -0.021806
     12          1           0        3.184120   -0.708779   -1.400191
     13         29           0        0.502050    0.807882    0.031213
     14         17           0        0.460199    3.064127    0.178509
     15          8           0        0.464487    0.825381   -2.262617
     16          8           0        0.464944    0.477755    2.335559
     17          1           0        0.203664    1.246093    2.836997
     18          1           0        0.044894   -0.269226    2.753445
     19          1           0        0.216153    1.664467   -2.645109
     20          1           0        0.099733    0.147722   -2.828625
     21          7           0       -2.151612   -2.118766    0.312635
     22          6           0       -2.692376    0.196479   -0.218873
     23          8           0       -1.552513    0.432129    0.076387
     24          8           0       -3.500855    1.161514   -0.553615
     25          1           0       -4.384839    0.878034   -0.789656
     26          1           0       -2.311118   -3.078349    0.019691
     27          1           0       -2.141675   -2.115133    1.330277
     28          1           0       -1.210245   -1.851057    0.006791
     29          6           0        1.731932   -1.699928   -0.297632
     30          7           0        2.527334    0.528966    0.135105
     31          8           0        0.613716   -1.237971   -0.142106
     32          8           0        1.861337   -2.976801   -0.468034
     33          1           0        2.770815   -3.257164   -0.581953
     34          1           0        3.029102    1.253444   -0.353695
     35          1           0        2.744453    0.634843    1.116905
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4881584      0.2926976      0.2201478
 Leave Link  202 at Tue Mar 23 13:00:15 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1974.3904324746 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2685
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.36D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     190
 GePol: Fraction of low-weight points (<1% of avg)   =       7.08%
 GePol: Cavity surface area                          =    353.614 Ang**2
 GePol: Cavity volume                                =    366.431 Ang**3
 Leave Link  301 at Tue Mar 23 13:00:16 2021, MaxMem=   805306368 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  8.22D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   538   538   538   538   538 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar 23 13:00:18 2021, MaxMem=   805306368 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar 23 13:00:18 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77773855846    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Tue Mar 23 13:00:30 2021, MaxMem=   805306368 cpu:        46.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21627675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for   2660.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.76D-15 for   1621     64.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for   2660.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.41D-10 for   2198   2193.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.55D-15 for    564.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.16D-15 for   2288    883.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for   1212.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.52D-16 for   2649    600.
 E= -2899.89533485424    
 DIIS: error= 6.90D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2899.89533485424     IErMin= 1 ErrMin= 6.90D-02
 ErrMax= 6.90D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D+01 BMatP= 1.41D+01
 IDIUse=3 WtCom= 3.10D-01 WtEn= 6.90D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.083 Goal=   None    Shift=    0.000
 Gap=     0.429 Goal=   None    Shift=    0.000
 GapD=    0.429 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=1.08D-02 MaxDP=1.96D+00              OVMax= 7.89D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.09D-03    CP:  1.12D+00
 E= -2900.21131608484     Delta-E=       -0.315981230599 Rises=F Damp=T
 DIIS: error= 4.27D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.21131608484     IErMin= 2 ErrMin= 4.27D-02
 ErrMax= 4.27D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D+00 BMatP= 1.41D+01
 IDIUse=3 WtCom= 5.73D-01 WtEn= 4.27D-01
 Coeff-Com:  0.284D+00 0.716D+00
 Coeff-En:   0.380D+00 0.620D+00
 Coeff:      0.325D+00 0.675D+00
 Gap=     0.441 Goal=   None    Shift=    0.000
 Gap=     0.012 Goal=   None    Shift=    0.000
 RMSDP=3.80D-03 MaxDP=4.13D-01 DE=-3.16D-01 OVMax= 4.87D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.79D-03    CP:  1.03D+00  5.68D-01
 E= -2901.14027903639     Delta-E=       -0.928962951552 Rises=F Damp=F
 DIIS: error= 6.43D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.14027903639     IErMin= 3 ErrMin= 6.43D-03
 ErrMax= 6.43D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-01 BMatP= 3.94D+00
 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.43D-02
 Coeff-Com:  0.586D-01 0.133D+00 0.809D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.548D-01 0.124D+00 0.821D+00
 Gap=     0.358 Goal=   None    Shift=    0.000
 Gap=     0.253 Goal=   None    Shift=    0.000
 RMSDP=1.13D-03 MaxDP=1.37D-01 DE=-9.29D-01 OVMax= 5.17D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.05D-03    CP:  1.02D+00  4.93D-01  9.70D-01
 E= -2901.17308521412     Delta-E=       -0.032806177729 Rises=F Damp=F
 DIIS: error= 4.08D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.17308521412     IErMin= 4 ErrMin= 4.08D-03
 ErrMax= 4.08D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-01 BMatP= 2.75D-01
 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.08D-02
 Coeff-Com: -0.684D-02 0.237D-01 0.390D+00 0.593D+00
 Coeff-En:   0.000D+00 0.000D+00 0.238D+00 0.762D+00
 Coeff:     -0.656D-02 0.228D-01 0.384D+00 0.600D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.92D-04 MaxDP=5.70D-02 DE=-3.28D-02 OVMax= 2.40D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.89D-04    CP:  1.02D+00  5.23D-01  1.01D+00  8.34D-01
 E= -2901.19423377108     Delta-E=       -0.021148556956 Rises=F Damp=F
 DIIS: error= 1.68D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.19423377108     IErMin= 5 ErrMin= 1.68D-03
 ErrMax= 1.68D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-03 BMatP= 1.28D-01
 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.68D-02
 Coeff-Com: -0.100D-01 0.159D-01 0.102D+00 0.216D+00 0.676D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.984D-02 0.157D-01 0.100D+00 0.213D+00 0.681D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.77D-04 MaxDP=3.70D-02 DE=-2.11D-02 OVMax= 8.01D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.48D-04    CP:  1.02D+00  5.23D-01  1.00D+00  8.56D-01  7.85D-01
 E= -2901.19533606060     Delta-E=       -0.001102289525 Rises=F Damp=F
 DIIS: error= 6.26D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.19533606060     IErMin= 6 ErrMin= 6.26D-04
 ErrMax= 6.26D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-03 BMatP= 6.73D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.26D-03
 Coeff-Com: -0.549D-02 0.797D-02-0.108D-01 0.404D-02 0.277D+00 0.728D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.545D-02 0.792D-02-0.107D-01 0.401D-02 0.275D+00 0.729D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.68D-05 MaxDP=2.01D-02 DE=-1.10D-03 OVMax= 9.09D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.00D-05    CP:  1.02D+00  5.34D-01  1.00D+00  8.75D-01  8.75D-01
                    CP:  9.09D-01
 E= -2901.19563024836     Delta-E=       -0.000294187757 Rises=F Damp=F
 DIIS: error= 2.60D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.19563024836     IErMin= 7 ErrMin= 2.60D-04
 ErrMax= 2.60D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-04 BMatP= 1.17D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.60D-03
 Coeff-Com: -0.770D-03 0.128D-02-0.218D-01-0.382D-01-0.501D-01 0.240D+00
 Coeff-Com:  0.870D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.768D-03 0.128D-02-0.217D-01-0.381D-01-0.500D-01 0.239D+00
 Coeff:      0.870D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.18D-05 MaxDP=3.20D-03 DE=-2.94D-04 OVMax= 6.70D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.94D-05    CP:  1.02D+00  5.38D-01  9.97D-01  8.86D-01  9.00D-01
                    CP:  1.05D+00  1.24D+00
 E= -2901.19570493598     Delta-E=       -0.000074687623 Rises=F Damp=F
 DIIS: error= 1.53D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.19570493598     IErMin= 8 ErrMin= 1.53D-04
 ErrMax= 1.53D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-05 BMatP= 1.79D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03
 Coeff-Com:  0.608D-03-0.887D-03-0.305D-02-0.101D-01-0.790D-01-0.759D-01
 Coeff-Com:  0.329D+00 0.840D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.607D-03-0.886D-03-0.305D-02-0.101D-01-0.789D-01-0.758D-01
 Coeff:      0.328D+00 0.840D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.78D-05 MaxDP=1.44D-03 DE=-7.47D-05 OVMax= 3.61D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.25D-06    CP:  1.02D+00  5.40D-01  9.94D-01  8.89D-01  8.98D-01
                    CP:  1.10D+00  1.42D+00  1.09D+00
 E= -2901.19572188495     Delta-E=       -0.000016948960 Rises=F Damp=F
 DIIS: error= 7.54D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.19572188495     IErMin= 9 ErrMin= 7.54D-05
 ErrMax= 7.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-06 BMatP= 3.11D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.208D-04 0.202D-03 0.243D-02 0.370D-02-0.470D-02-0.350D-01
 Coeff-Com: -0.604D-01 0.149D+00 0.945D+00
 Coeff:      0.208D-04 0.202D-03 0.243D-02 0.370D-02-0.470D-02-0.350D-01
 Coeff:     -0.604D-01 0.149D+00 0.945D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=7.00D-06 MaxDP=6.80D-04 DE=-1.69D-05 OVMax= 1.27D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.94D-06    CP:  1.02D+00  5.40D-01  9.94D-01  8.87D-01  8.93D-01
                    CP:  1.10D+00  1.47D+00  1.24D+00  1.30D+00
 E= -2901.19572523866     Delta-E=       -0.000003353718 Rises=F Damp=F
 DIIS: error= 6.72D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.19572523866     IErMin=10 ErrMin= 6.72D-05
 ErrMax= 6.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-06 BMatP= 4.82D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.147D-03 0.352D-03 0.173D-02 0.359D-02 0.878D-02-0.632D-02
 Coeff-Com: -0.783D-01-0.674D-01 0.327D+00 0.811D+00
 Coeff:     -0.147D-03 0.352D-03 0.173D-02 0.359D-02 0.878D-02-0.632D-02
 Coeff:     -0.783D-01-0.674D-01 0.327D+00 0.811D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.19D-06 MaxDP=3.78D-04 DE=-3.35D-06 OVMax= 8.19D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.66D-06    CP:  1.02D+00  5.41D-01  9.94D-01  8.88D-01  8.93D-01
                    CP:  1.11D+00  1.50D+00  1.34D+00  1.53D+00  1.17D+00
 E= -2901.19572696718     Delta-E=       -0.000001728513 Rises=F Damp=F
 DIIS: error= 6.17D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.19572696718     IErMin=11 ErrMin= 6.17D-05
 ErrMax= 6.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-07 BMatP= 2.05D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.567D-04 0.615D-04-0.746D-04 0.153D-03 0.207D-02 0.392D-02
 Coeff-Com: -0.319D-02-0.509D-01-0.166D+00 0.192D+00 0.102D+01
 Coeff:     -0.567D-04 0.615D-04-0.746D-04 0.153D-03 0.207D-02 0.392D-02
 Coeff:     -0.319D-02-0.509D-01-0.166D+00 0.192D+00 0.102D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.14D-06 MaxDP=3.04D-04 DE=-1.73D-06 OVMax= 9.48D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.26D-06    CP:  1.02D+00  5.41D-01  9.94D-01  8.88D-01  8.93D-01
                    CP:  1.11D+00  1.51D+00  1.38D+00  1.67D+00  1.45D+00
                    CP:  1.67D+00
 E= -2901.19572848822     Delta-E=       -0.000001521041 Rises=F Damp=F
 DIIS: error= 5.52D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.19572848822     IErMin=12 ErrMin= 5.52D-05
 ErrMax= 5.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-07 BMatP= 8.71D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.697D-04-0.194D-03-0.894D-03-0.176D-02-0.278D-02 0.552D-02
 Coeff-Com:  0.382D-01 0.963D-02-0.208D+00-0.346D+00 0.331D+00 0.118D+01
 Coeff:      0.697D-04-0.194D-03-0.894D-03-0.176D-02-0.278D-02 0.552D-02
 Coeff:      0.382D-01 0.963D-02-0.208D+00-0.346D+00 0.331D+00 0.118D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.62D-06 MaxDP=3.86D-04 DE=-1.52D-06 OVMax= 1.20D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.19D-06    CP:  1.02D+00  5.41D-01  9.93D-01  8.88D-01  8.93D-01
                    CP:  1.11D+00  1.52D+00  1.40D+00  1.77D+00  1.74D+00
                    CP:  2.58D+00  1.71D+00
 E= -2901.19573012258     Delta-E=       -0.000001634362 Rises=F Damp=F
 DIIS: error= 4.54D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.19573012258     IErMin=13 ErrMin= 4.54D-05
 ErrMax= 4.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-07 BMatP= 6.31D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.844D-04-0.131D-03-0.234D-03-0.658D-03 0.192D-03 0.257D-02
 Coeff-Com:  0.759D-02 0.309D-01 0.998D-01-0.194D+00-0.963D+00 0.139D+00
 Coeff-Com:  0.188D+01
 Coeff:      0.844D-04-0.131D-03-0.234D-03-0.658D-03 0.192D-03 0.257D-02
 Coeff:      0.759D-02 0.309D-01 0.998D-01-0.194D+00-0.963D+00 0.139D+00
 Coeff:      0.188D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.56D-06 MaxDP=7.14D-04 DE=-1.63D-06 OVMax= 2.22D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.06D-06    CP:  1.02D+00  5.41D-01  9.94D-01  8.88D-01  8.94D-01
                    CP:  1.11D+00  1.52D+00  1.41D+00  1.88D+00  2.12D+00
                    CP:  3.00D+00  3.00D+00  2.87D+00
 E= -2901.19573237977     Delta-E=       -0.000002257193 Rises=F Damp=F
 DIIS: error= 2.69D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.19573237977     IErMin=14 ErrMin= 2.69D-05
 ErrMax= 2.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 4.48D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.171D-05 0.748D-04 0.572D-03 0.959D-03 0.112D-02-0.396D-02
 Coeff-Com: -0.225D-01 0.188D-01 0.200D+00 0.159D+00-0.841D+00-0.898D+00
 Coeff-Com:  0.105D+01 0.133D+01
 Coeff:     -0.171D-05 0.748D-04 0.572D-03 0.959D-03 0.112D-02-0.396D-02
 Coeff:     -0.225D-01 0.188D-01 0.200D+00 0.159D+00-0.841D+00-0.898D+00
 Coeff:      0.105D+01 0.133D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.15D-06 MaxDP=8.10D-04 DE=-2.26D-06 OVMax= 2.54D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.44D-06    CP:  1.02D+00  5.41D-01  9.93D-01  8.88D-01  8.94D-01
                    CP:  1.11D+00  1.53D+00  1.43D+00  1.97D+00  2.42D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.64D+00
 E= -2901.19573373052     Delta-E=       -0.000001350747 Rises=F Damp=F
 DIIS: error= 7.95D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.19573373052     IErMin=15 ErrMin= 7.95D-06
 ErrMax= 7.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-08 BMatP= 2.11D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.236D-04 0.661D-04 0.177D-03 0.367D-03-0.928D-03-0.342D-02
 Coeff-Com: -0.532D-02 0.301D-02 0.180D-01 0.625D-01 0.124D-01-0.215D+00
 Coeff-Com: -0.225D+00 0.352D+00 0.100D+01
 Coeff:     -0.236D-04 0.661D-04 0.177D-03 0.367D-03-0.928D-03-0.342D-02
 Coeff:     -0.532D-02 0.301D-02 0.180D-01 0.625D-01 0.124D-01-0.215D+00
 Coeff:     -0.225D+00 0.352D+00 0.100D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.87D-06 MaxDP=2.65D-04 DE=-1.35D-06 OVMax= 8.31D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.65D-07    CP:  1.02D+00  5.41D-01  9.93D-01  8.88D-01  8.94D-01
                    CP:  1.11D+00  1.53D+00  1.43D+00  1.99D+00  2.51D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.34D+00
 E= -2901.19573390733     Delta-E=       -0.000000176808 Rises=F Damp=F
 DIIS: error= 6.54D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.19573390733     IErMin=16 ErrMin= 6.54D-06
 ErrMax= 6.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 6.84D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.745D-05 0.477D-05 0.761D-05 0.351D-04-0.537D-03-0.833D-03
 Coeff-Com:  0.230D-02-0.118D-02-0.211D-01-0.957D-02 0.149D+00 0.124D+00
 Coeff-Com: -0.265D+00-0.213D+00 0.287D+00 0.949D+00
 Coeff:     -0.745D-05 0.477D-05 0.761D-05 0.351D-04-0.537D-03-0.833D-03
 Coeff:      0.230D-02-0.118D-02-0.211D-01-0.957D-02 0.149D+00 0.124D+00
 Coeff:     -0.265D+00-0.213D+00 0.287D+00 0.949D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.83D-07 MaxDP=7.60D-05 DE=-1.77D-07 OVMax= 2.37D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.92D-07    CP:  1.02D+00  5.41D-01  9.93D-01  8.88D-01  8.94D-01
                    CP:  1.11D+00  1.53D+00  1.43D+00  2.00D+00  2.53D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.47D+00
                    CP:  1.61D+00
 E= -2901.19573394594     Delta-E=       -0.000000038613 Rises=F Damp=F
 DIIS: error= 5.74D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.19573394594     IErMin=17 ErrMin= 5.74D-06
 ErrMax= 5.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-09 BMatP= 1.67D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.324D-05-0.738D-05-0.472D-04-0.781D-04 0.378D-03 0.100D-02
 Coeff-Com:  0.370D-03-0.251D-02-0.408D-02-0.871D-03-0.437D-02 0.263D-01
 Coeff-Com:  0.487D-01-0.614D-01-0.191D+00-0.221D-01 0.121D+01
 Coeff:      0.324D-05-0.738D-05-0.472D-04-0.781D-04 0.378D-03 0.100D-02
 Coeff:      0.370D-03-0.251D-02-0.408D-02-0.871D-03-0.437D-02 0.263D-01
 Coeff:      0.487D-01-0.614D-01-0.191D+00-0.221D-01 0.121D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.46D-07 MaxDP=4.37D-05 DE=-3.86D-08 OVMax= 1.10D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.06D-07    CP:  1.02D+00  5.41D-01  9.93D-01  8.88D-01  8.94D-01
                    CP:  1.11D+00  1.53D+00  1.43D+00  2.00D+00  2.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
                    CP:  1.89D+00  1.52D+00
 E= -2901.19573396884     Delta-E=       -0.000000022903 Rises=F Damp=F
 DIIS: error= 5.32D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.19573396884     IErMin=18 ErrMin= 5.32D-06
 ErrMax= 5.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-09 BMatP= 9.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.548D-05-0.903D-05-0.477D-05-0.239D-04 0.365D-03 0.616D-03
 Coeff-Com: -0.730D-03 0.287D-03 0.978D-02 0.472D-02-0.814D-01-0.483D-01
 Coeff-Com:  0.153D+00 0.773D-01-0.207D+00-0.487D+00 0.378D+00 0.120D+01
 Coeff:      0.548D-05-0.903D-05-0.477D-05-0.239D-04 0.365D-03 0.616D-03
 Coeff:     -0.730D-03 0.287D-03 0.978D-02 0.472D-02-0.814D-01-0.483D-01
 Coeff:      0.153D+00 0.773D-01-0.207D+00-0.487D+00 0.378D+00 0.120D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.93D-07 MaxDP=5.27D-05 DE=-2.29D-08 OVMax= 1.33D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.09D-07    CP:  1.02D+00  5.41D-01  9.93D-01  8.88D-01  8.94D-01
                    CP:  1.11D+00  1.53D+00  1.43D+00  2.01D+00  2.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
                    CP:  2.15D+00  2.18D+00  2.16D+00
 E= -2901.19573399382     Delta-E=       -0.000000024980 Rises=F Damp=F
 DIIS: error= 4.76D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.19573399382     IErMin=19 ErrMin= 4.76D-06
 ErrMax= 4.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-09 BMatP= 7.72D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.424D-05 0.119D-04 0.324D-04 0.619D-04-0.268D-03-0.778D-03
 Coeff-Com: -0.108D-03 0.152D-02 0.187D-02 0.144D-02-0.118D-01-0.253D-01
 Coeff-Com: -0.198D-01 0.724D-01 0.159D+00-0.970D-01-0.124D+01 0.188D+00
 Coeff-Com:  0.197D+01
 Coeff:     -0.424D-05 0.119D-04 0.324D-04 0.619D-04-0.268D-03-0.778D-03
 Coeff:     -0.108D-03 0.152D-02 0.187D-02 0.144D-02-0.118D-01-0.253D-01
 Coeff:     -0.198D-01 0.724D-01 0.159D+00-0.970D-01-0.124D+01 0.188D+00
 Coeff:      0.197D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=7.67D-07 MaxDP=1.06D-04 DE=-2.50D-08 OVMax= 2.69D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.55D-07    CP:  1.02D+00  5.41D-01  9.93D-01  8.88D-01  8.94D-01
                    CP:  1.11D+00  1.53D+00  1.44D+00  2.02D+00  2.59D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
                    CP:  2.63D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19573403545     Delta-E=       -0.000000041632 Rises=F Damp=F
 DIIS: error= 3.68D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19573403545     IErMin=20 ErrMin= 3.68D-06
 ErrMax= 3.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-09 BMatP= 6.10D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.308D-05 0.379D-05 0.251D-04 0.455D-04-0.444D-03-0.874D-03
 Coeff-Com:  0.700D-03 0.167D-02-0.134D-02-0.561D-02 0.395D-01 0.539D-01
 Coeff-Com: -0.964D-01-0.927D-01 0.124D+00 0.517D+00-0.836D-01-0.126D+01
 Coeff-Com: -0.522D+00 0.232D+01
 Coeff:     -0.308D-05 0.379D-05 0.251D-04 0.455D-04-0.444D-03-0.874D-03
 Coeff:      0.700D-03 0.167D-02-0.134D-02-0.561D-02 0.395D-01 0.539D-01
 Coeff:     -0.964D-01-0.927D-01 0.124D+00 0.517D+00-0.836D-01-0.126D+01
 Coeff:     -0.522D+00 0.232D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.08D-06 MaxDP=1.56D-04 DE=-4.16D-08 OVMax= 3.97D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.19573407692     Delta-E=       -0.000000041468 Rises=F Damp=F
 DIIS: error= 2.06D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19573407692     IErMin=20 ErrMin= 2.06D-06
 ErrMax= 2.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 3.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.185D-05-0.142D-04-0.153D-04 0.208D-03 0.496D-03-0.438D-03
 Coeff-Com: -0.162D-02-0.142D-02 0.657D-02 0.162D-01 0.121D-01-0.961D-02
 Coeff-Com: -0.500D-01-0.676D-01 0.137D+00 0.737D+00-0.228D+00-0.144D+01
 Coeff-Com:  0.392D+00 0.149D+01
 Coeff:     -0.185D-05-0.142D-04-0.153D-04 0.208D-03 0.496D-03-0.438D-03
 Coeff:     -0.162D-02-0.142D-02 0.657D-02 0.162D-01 0.121D-01-0.961D-02
 Coeff:     -0.500D-01-0.676D-01 0.137D+00 0.737D+00-0.228D+00-0.144D+01
 Coeff:      0.392D+00 0.149D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.11D-07 MaxDP=1.18D-04 DE=-4.15D-08 OVMax= 3.00D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  8.11D-07    CP:  1.00D+00
 E= -2901.19573409324     Delta-E=       -0.000000016316 Rises=F Damp=F
 DIIS: error= 8.34D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19573409324     IErMin=20 ErrMin= 8.34D-07
 ErrMax= 8.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-10 BMatP= 1.60D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.576D-05-0.259D-05 0.259D-03 0.445D-03-0.609D-03-0.141D-02
 Coeff-Com:  0.983D-04 0.677D-02-0.566D-02-0.206D-01 0.227D-01 0.228D-01
 Coeff-Com: -0.400D-01-0.154D+00 0.165D+00 0.424D+00-0.109D+00-0.831D+00
 Coeff-Com:  0.349D+00 0.117D+01
 Coeff:     -0.576D-05-0.259D-05 0.259D-03 0.445D-03-0.609D-03-0.141D-02
 Coeff:      0.983D-04 0.677D-02-0.566D-02-0.206D-01 0.227D-01 0.228D-01
 Coeff:     -0.400D-01-0.154D+00 0.165D+00 0.424D+00-0.109D+00-0.831D+00
 Coeff:      0.349D+00 0.117D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.82D-07 MaxDP=5.46D-05 DE=-1.63D-08 OVMax= 1.39D-04

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.56D-08    CP:  1.00D+00  1.46D+00
 E= -2901.19573409618     Delta-E=       -0.000000002939 Rises=F Damp=F
 DIIS: error= 2.68D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19573409618     IErMin=20 ErrMin= 2.68D-07
 ErrMax= 2.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 4.90D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.662D-06-0.542D-07-0.349D-04 0.416D-04-0.582D-04-0.137D-03
 Coeff-Com: -0.124D-02-0.495D-02-0.598D-02 0.871D-02 0.168D-01 0.766D-02
 Coeff-Com: -0.776D-01-0.155D+00 0.150D+00 0.397D+00-0.316D+00-0.354D+00
 Coeff-Com:  0.255D+00 0.108D+01
 Coeff:      0.662D-06-0.542D-07-0.349D-04 0.416D-04-0.582D-04-0.137D-03
 Coeff:     -0.124D-02-0.495D-02-0.598D-02 0.871D-02 0.168D-01 0.766D-02
 Coeff:     -0.776D-01-0.155D+00 0.150D+00 0.397D+00-0.316D+00-0.354D+00
 Coeff:      0.255D+00 0.108D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.35D-07 MaxDP=1.83D-05 DE=-2.94D-09 OVMax= 4.63D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.51D-08    CP:  1.00D+00  1.61D+00  1.42D+00
 E= -2901.19573409661     Delta-E=       -0.000000000434 Rises=F Damp=F
 DIIS: error= 2.54D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19573409661     IErMin=20 ErrMin= 2.54D-07
 ErrMax= 2.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-11 BMatP= 1.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.443D-04-0.872D-04 0.148D-03 0.240D-03 0.306D-03-0.166D-02
 Coeff-Com: -0.101D-02 0.198D-02-0.104D-02 0.105D-05 0.942D-02 0.999D-02
 Coeff-Com: -0.732D-01-0.520D-01 0.142D+00 0.709D-01-0.158D+00-0.173D+00
 Coeff-Com:  0.295D+00 0.931D+00
 Coeff:     -0.443D-04-0.872D-04 0.148D-03 0.240D-03 0.306D-03-0.166D-02
 Coeff:     -0.101D-02 0.198D-02-0.104D-02 0.105D-05 0.942D-02 0.999D-02
 Coeff:     -0.732D-01-0.520D-01 0.142D+00 0.709D-01-0.158D+00-0.173D+00
 Coeff:      0.295D+00 0.931D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.57D-08 MaxDP=4.23D-06 DE=-4.34D-10 OVMax= 1.05D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.22D-08    CP:  1.00D+00  1.65D+00  1.62D+00  1.18D+00
 E= -2901.19573409662     Delta-E=       -0.000000000008 Rises=F Damp=F
 DIIS: error= 2.37D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19573409662     IErMin=20 ErrMin= 2.37D-07
 ErrMax= 2.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-11 BMatP= 3.14D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.770D-06 0.151D-05-0.318D-06 0.985D-04 0.860D-04 0.642D-03
 Coeff-Com:  0.147D-02-0.118D-02-0.377D-02-0.197D-02 0.177D-01 0.294D-01
 Coeff-Com: -0.465D-01-0.713D-01 0.954D-01 0.531D-01-0.115D+00-0.204D+00
 Coeff-Com:  0.275D+00 0.971D+00
 Coeff:      0.770D-06 0.151D-05-0.318D-06 0.985D-04 0.860D-04 0.642D-03
 Coeff:      0.147D-02-0.118D-02-0.377D-02-0.197D-02 0.177D-01 0.294D-01
 Coeff:     -0.465D-01-0.713D-01 0.954D-01 0.531D-01-0.115D+00-0.204D+00
 Coeff:      0.275D+00 0.971D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.42D-08 MaxDP=1.66D-06 DE=-8.19D-12 OVMax= 3.09D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.87D-09    CP:  1.00D+00  1.66D+00  1.70D+00  1.29D+00  1.39D+00
 E= -2901.19573409662     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 2.15D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.19573409662     IErMin=20 ErrMin= 2.15D-07
 ErrMax= 2.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-12 BMatP= 1.13D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.186D-04 0.152D-04-0.856D-04 0.258D-03 0.716D-03 0.365D-03
 Coeff-Com: -0.129D-02-0.106D-02-0.170D-05 0.433D-02 0.129D-01-0.153D-04
 Coeff-Com: -0.391D-01 0.908D-02 0.355D-01 0.181D-01-0.903D-01-0.164D+00
 Coeff-Com:  0.875D-01 0.113D+01
 Coeff:     -0.186D-04 0.152D-04-0.856D-04 0.258D-03 0.716D-03 0.365D-03
 Coeff:     -0.129D-02-0.106D-02-0.170D-05 0.433D-02 0.129D-01-0.153D-04
 Coeff:     -0.391D-01 0.908D-02 0.355D-01 0.181D-01-0.903D-01-0.164D+00
 Coeff:      0.875D-01 0.113D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=7.45D-09 MaxDP=8.26D-07 DE= 0.00D+00 OVMax= 3.05D-06

 Error on total polarization charges =  0.01206
 SCF Done:  E(UBHandHLYP) =  -2901.19573410     A.U. after   26 cycles
            NFock= 26  Conv=0.75D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896877892899D+03 PE=-1.080218126024D+04 EE= 3.029717200771D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar 23 13:33:26 2021, MaxMem=   805306368 cpu:      7865.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   529
 NBasis=   529 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    529 NOA=    81 NOB=    80 NVA=   448 NVB=   449

 **** Warning!!: The largest alpha MO coefficient is  0.56940306D+02


 **** Warning!!: The largest beta MO coefficient is  0.56112596D+02

 Leave Link  801 at Tue Mar 23 13:33:26 2021, MaxMem=   805306368 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    35.
 Will process     36 centers per pass.
 Leave Link 1101 at Tue Mar 23 13:33:27 2021, MaxMem=   805306368 cpu:         5.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Mar 23 13:33:27 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    35.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=     805305984.
 G2DrvN: will do    36 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Mar 23 14:10:08 2021, MaxMem=   805306368 cpu:      8764.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=11111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=     805304956 using IRadAn=       1.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat= 108 IRICut=     270 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  108 NMatS0=    108 NMatT0=    0 NMatD0=  108 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   108 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     0.
    102 vectors produced by pass  0 Test12= 7.22D-14 1.00D-09 XBig12= 2.83D-01 7.17D-02.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.22D-14 1.00D-09 XBig12= 1.20D-02 2.74D-02.
    102 vectors produced by pass  2 Test12= 7.22D-14 1.00D-09 XBig12= 4.92D-04 6.21D-03.
    102 vectors produced by pass  3 Test12= 7.22D-14 1.00D-09 XBig12= 4.72D-06 2.80D-04.
    102 vectors produced by pass  4 Test12= 7.22D-14 1.00D-09 XBig12= 4.18D-08 1.62D-05.
    102 vectors produced by pass  5 Test12= 7.22D-14 1.00D-09 XBig12= 4.04D-10 1.43D-06.
     95 vectors produced by pass  6 Test12= 7.22D-14 1.00D-09 XBig12= 3.85D-12 1.27D-07.
     36 vectors produced by pass  7 Test12= 7.22D-14 1.00D-09 XBig12= 3.28D-14 1.12D-08.
      1 vectors produced by pass  8 Test12= 7.22D-14 1.00D-09 XBig12= 3.10D-16 1.22D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.11D-15
 Solved reduced A of dimension   744 with   108 vectors.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Mar 23 16:00:26 2021, MaxMem=   805306368 cpu:     26422.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.38636-102.75173 -39.75878 -34.83968 -34.83624
 Alpha  occ. eigenvalues --  -34.80045 -19.78592 -19.78311 -19.74508 -19.73648
 Alpha  occ. eigenvalues --  -19.71803 -19.71608 -14.94598 -14.85888 -10.80059
 Alpha  occ. eigenvalues --  -10.79502 -10.70640 -10.68076 -10.61809 -10.60675
 Alpha  occ. eigenvalues --   -9.82842  -7.47919  -7.47580  -7.47571  -4.78925
 Alpha  occ. eigenvalues --   -3.24344  -3.23657  -3.16599  -1.33147  -1.32788
 Alpha  occ. eigenvalues --   -1.24092  -1.23748  -1.18986  -1.18914  -1.16430
 Alpha  occ. eigenvalues --   -1.08962  -0.94446  -0.91210  -0.87182  -0.82323
 Alpha  occ. eigenvalues --   -0.81392  -0.78246  -0.77883  -0.71921  -0.69761
 Alpha  occ. eigenvalues --   -0.67818  -0.67421  -0.66028  -0.65408  -0.65273
 Alpha  occ. eigenvalues --   -0.64890  -0.63331  -0.60850  -0.60152  -0.59554
 Alpha  occ. eigenvalues --   -0.59103  -0.58064  -0.57250  -0.56588  -0.55373
 Alpha  occ. eigenvalues --   -0.54894  -0.53823  -0.52824  -0.52535  -0.51480
 Alpha  occ. eigenvalues --   -0.51085  -0.50283  -0.49720  -0.48975  -0.48264
 Alpha  occ. eigenvalues --   -0.46809  -0.46134  -0.45429  -0.44154  -0.43583
 Alpha  occ. eigenvalues --   -0.42943  -0.42448  -0.41264  -0.36339  -0.34769
 Alpha  occ. eigenvalues --   -0.34572
 Alpha virt. eigenvalues --   -0.01685  -0.00779  -0.00311   0.01000   0.01289
 Alpha virt. eigenvalues --    0.01435   0.02216   0.03263   0.03462   0.03866
 Alpha virt. eigenvalues --    0.04519   0.04762   0.05079   0.05695   0.06047
 Alpha virt. eigenvalues --    0.06600   0.07019   0.07300   0.07589   0.08087
 Alpha virt. eigenvalues --    0.08483   0.09098   0.09554   0.10044   0.10471
 Alpha virt. eigenvalues --    0.10499   0.11203   0.11552   0.11966   0.12079
 Alpha virt. eigenvalues --    0.12373   0.13037   0.13393   0.13956   0.14021
 Alpha virt. eigenvalues --    0.14182   0.14309   0.14446   0.14906   0.15612
 Alpha virt. eigenvalues --    0.15684   0.15969   0.16204   0.16288   0.16696
 Alpha virt. eigenvalues --    0.16990   0.17098   0.17397   0.17973   0.18165
 Alpha virt. eigenvalues --    0.18881   0.18911   0.19130   0.19550   0.19929
 Alpha virt. eigenvalues --    0.20675   0.20978   0.21526   0.21656   0.21833
 Alpha virt. eigenvalues --    0.22160   0.22648   0.22878   0.23222   0.24135
 Alpha virt. eigenvalues --    0.24407   0.24850   0.25234   0.25528   0.25912
 Alpha virt. eigenvalues --    0.26400   0.26571   0.26732   0.27269   0.27949
 Alpha virt. eigenvalues --    0.28233   0.28464   0.28844   0.28977   0.29492
 Alpha virt. eigenvalues --    0.29843   0.30783   0.31044   0.31740   0.32149
 Alpha virt. eigenvalues --    0.32688   0.33381   0.33582   0.33736   0.35285
 Alpha virt. eigenvalues --    0.35290   0.35789   0.36065   0.36191   0.36932
 Alpha virt. eigenvalues --    0.37291   0.37605   0.37715   0.39372   0.40119
 Alpha virt. eigenvalues --    0.40658   0.41060   0.41415   0.41909   0.42812
 Alpha virt. eigenvalues --    0.44113   0.44210   0.44774   0.45263   0.45761
 Alpha virt. eigenvalues --    0.46195   0.47214   0.48294   0.48362   0.49025
 Alpha virt. eigenvalues --    0.49878   0.50400   0.51116   0.51294   0.52965
 Alpha virt. eigenvalues --    0.53613   0.54024   0.54799   0.55513   0.56672
 Alpha virt. eigenvalues --    0.57369   0.58103   0.58992   0.59817   0.59902
 Alpha virt. eigenvalues --    0.61176   0.61768   0.62379   0.62742   0.63875
 Alpha virt. eigenvalues --    0.63964   0.64848   0.65679   0.65989   0.66685
 Alpha virt. eigenvalues --    0.68138   0.68361   0.69132   0.69887   0.70566
 Alpha virt. eigenvalues --    0.71670   0.72615   0.72863   0.73832   0.73975
 Alpha virt. eigenvalues --    0.75518   0.75667   0.76528   0.77085   0.77476
 Alpha virt. eigenvalues --    0.78652   0.80292   0.80907   0.82431   0.82969
 Alpha virt. eigenvalues --    0.83744   0.85451   0.86007   0.87658   0.89104
 Alpha virt. eigenvalues --    0.90095   0.92654   0.93306   0.94411   0.96765
 Alpha virt. eigenvalues --    1.00506   1.01788   1.02070   1.02829   1.04424
 Alpha virt. eigenvalues --    1.05459   1.05911   1.07563   1.09098   1.10586
 Alpha virt. eigenvalues --    1.11967   1.13186   1.14876   1.16021   1.16160
 Alpha virt. eigenvalues --    1.17268   1.17851   1.18212   1.19447   1.19795
 Alpha virt. eigenvalues --    1.22356   1.22504   1.23676   1.24358   1.24897
 Alpha virt. eigenvalues --    1.26390   1.28055   1.29582   1.29782   1.30503
 Alpha virt. eigenvalues --    1.31552   1.32334   1.35026   1.36753   1.38095
 Alpha virt. eigenvalues --    1.38814   1.40035   1.41599   1.42364   1.44132
 Alpha virt. eigenvalues --    1.44707   1.46443   1.47641   1.48137   1.49015
 Alpha virt. eigenvalues --    1.51745   1.52161   1.52871   1.54058   1.55391
 Alpha virt. eigenvalues --    1.55612   1.56547   1.57306   1.59117   1.60823
 Alpha virt. eigenvalues --    1.61670   1.63063   1.63825   1.64580   1.67273
 Alpha virt. eigenvalues --    1.68175   1.68630   1.68881   1.70158   1.70543
 Alpha virt. eigenvalues --    1.71126   1.71675   1.72897   1.74281   1.74893
 Alpha virt. eigenvalues --    1.76088   1.76766   1.77760   1.79768   1.79934
 Alpha virt. eigenvalues --    1.80985   1.82605   1.84067   1.84379   1.87138
 Alpha virt. eigenvalues --    1.88110   1.89148   1.89940   1.91515   1.91884
 Alpha virt. eigenvalues --    1.93635   1.94646   1.95579   1.97119   1.98382
 Alpha virt. eigenvalues --    1.98928   2.00728   2.01456   2.03487   2.04181
 Alpha virt. eigenvalues --    2.05633   2.06567   2.07174   2.09101   2.10851
 Alpha virt. eigenvalues --    2.13511   2.15271   2.15625   2.15657   2.17346
 Alpha virt. eigenvalues --    2.20026   2.20721   2.21069   2.22352   2.24292
 Alpha virt. eigenvalues --    2.25186   2.25816   2.28943   2.29927   2.31536
 Alpha virt. eigenvalues --    2.32147   2.35634   2.36687   2.37815   2.38117
 Alpha virt. eigenvalues --    2.41562   2.43019   2.45170   2.45614   2.48819
 Alpha virt. eigenvalues --    2.52439   2.54275   2.57858   2.58851   2.60212
 Alpha virt. eigenvalues --    2.61375   2.61451   2.63024   2.64523   2.65277
 Alpha virt. eigenvalues --    2.65849   2.67782   2.68762   2.69395   2.69759
 Alpha virt. eigenvalues --    2.70808   2.72766   2.73056   2.74383   2.75334
 Alpha virt. eigenvalues --    2.76272   2.76947   2.78357   2.79043   2.80018
 Alpha virt. eigenvalues --    2.80618   2.82066   2.84081   2.86705   2.89074
 Alpha virt. eigenvalues --    2.90252   2.93509   2.95068   2.96908   2.97805
 Alpha virt. eigenvalues --    2.98566   2.99757   3.01983   3.04397   3.05315
 Alpha virt. eigenvalues --    3.06988   3.08691   3.10932   3.11910   3.12844
 Alpha virt. eigenvalues --    3.15181   3.18399   3.19729   3.22976   3.24206
 Alpha virt. eigenvalues --    3.24406   3.25948   3.26496   3.27683   3.28081
 Alpha virt. eigenvalues --    3.29516   3.33286   3.35432   3.41254   3.42364
 Alpha virt. eigenvalues --    3.43706   3.44358   3.45123   3.47848   3.47943
 Alpha virt. eigenvalues --    3.49938   3.64195   3.64424   3.66594   3.68307
 Alpha virt. eigenvalues --    3.81669   3.82878   3.86538   3.87583   3.93645
 Alpha virt. eigenvalues --    3.94292   3.94721   3.95742   3.99621   3.99879
 Alpha virt. eigenvalues --    4.01793   4.02140   4.04653   4.04856   4.06310
 Alpha virt. eigenvalues --    4.09792   4.11281   4.12497   4.12873   4.13646
 Alpha virt. eigenvalues --    4.15603   4.25073   4.27919   4.34735   4.35539
 Alpha virt. eigenvalues --    4.44899   4.50188   4.82353   4.85553   4.88721
 Alpha virt. eigenvalues --    4.94897   4.98922   5.16591   5.16703   5.23464
 Alpha virt. eigenvalues --    5.25232   5.27511   5.28079   5.42843   5.53355
 Alpha virt. eigenvalues --    5.58661   5.61481   5.64228   5.68035   5.83956
 Alpha virt. eigenvalues --    5.85785   5.86468   5.87204   6.12821   6.16838
 Alpha virt. eigenvalues --    7.62717   7.64503   7.66179   7.75100   7.80318
 Alpha virt. eigenvalues --   10.08143  10.18886  10.20331  10.24875  24.17340
 Alpha virt. eigenvalues --   24.21212  24.24170  24.26216  24.37221  24.38337
 Alpha virt. eigenvalues --   26.33477  26.42556  26.86496  32.96220  36.04548
 Alpha virt. eigenvalues --   36.10290  43.76049  43.77537  43.80975  50.47026
 Alpha virt. eigenvalues --   50.47792  50.53307  50.54929  50.59714  50.61815
 Alpha virt. eigenvalues --  185.49553 217.13210 982.28511
  Beta  occ. eigenvalues -- -325.38632-102.75107 -39.72894 -34.80273 -34.80146
  Beta  occ. eigenvalues --  -34.79296 -19.78590 -19.78313 -19.74347 -19.73563
  Beta  occ. eigenvalues --  -19.71808 -19.71614 -14.94598 -14.85656 -10.80048
  Beta  occ. eigenvalues --  -10.79506 -10.70638 -10.68079 -10.61810 -10.60670
  Beta  occ. eigenvalues --   -9.82776  -7.47694  -7.47543  -7.47533  -4.72251
  Beta  occ. eigenvalues --   -3.14605  -3.13751  -3.13621  -1.33053  -1.32747
  Beta  occ. eigenvalues --   -1.23951  -1.23588  -1.18992  -1.18923  -1.16424
  Beta  occ. eigenvalues --   -1.08595  -0.94436  -0.91089  -0.86629  -0.82263
  Beta  occ. eigenvalues --   -0.81310  -0.78206  -0.77694  -0.71845  -0.69720
  Beta  occ. eigenvalues --   -0.67339  -0.66651  -0.65455  -0.65371  -0.65128
  Beta  occ. eigenvalues --   -0.63252  -0.62807  -0.60780  -0.59414  -0.58292
  Beta  occ. eigenvalues --   -0.57865  -0.55872  -0.55730  -0.54256  -0.52989
  Beta  occ. eigenvalues --   -0.52795  -0.51935  -0.51741  -0.51407  -0.50830
  Beta  occ. eigenvalues --   -0.50257  -0.49813  -0.48258  -0.48017  -0.46837
  Beta  occ. eigenvalues --   -0.45895  -0.45347  -0.43997  -0.43561  -0.43534
  Beta  occ. eigenvalues --   -0.42302  -0.40795  -0.38177  -0.34571  -0.34425
  Beta virt. eigenvalues --   -0.04760  -0.01644  -0.00720  -0.00261   0.01007
  Beta virt. eigenvalues --    0.01300   0.01462   0.02221   0.03271   0.03464
  Beta virt. eigenvalues --    0.03912   0.04523   0.04765   0.05087   0.05709
  Beta virt. eigenvalues --    0.06050   0.06604   0.07031   0.07303   0.07606
  Beta virt. eigenvalues --    0.08110   0.08497   0.09109   0.09557   0.10074
  Beta virt. eigenvalues --    0.10491   0.10513   0.11214   0.11561   0.11973
  Beta virt. eigenvalues --    0.12099   0.12393   0.13060   0.13424   0.14005
  Beta virt. eigenvalues --    0.14034   0.14190   0.14321   0.14460   0.14997
  Beta virt. eigenvalues --    0.15662   0.15703   0.15975   0.16214   0.16332
  Beta virt. eigenvalues --    0.16744   0.16998   0.17156   0.17450   0.17989
  Beta virt. eigenvalues --    0.18179   0.18919   0.18931   0.19183   0.19573
  Beta virt. eigenvalues --    0.19971   0.20708   0.21010   0.21540   0.21697
  Beta virt. eigenvalues --    0.21845   0.22184   0.22675   0.22905   0.23278
  Beta virt. eigenvalues --    0.24163   0.24464   0.24876   0.25246   0.25538
  Beta virt. eigenvalues --    0.25921   0.26463   0.26612   0.26776   0.27315
  Beta virt. eigenvalues --    0.27982   0.28250   0.28493   0.28852   0.29000
  Beta virt. eigenvalues --    0.29512   0.29878   0.30805   0.31092   0.31760
  Beta virt. eigenvalues --    0.32187   0.32726   0.33426   0.33619   0.33819
  Beta virt. eigenvalues --    0.35304   0.35317   0.35845   0.36121   0.36354
  Beta virt. eigenvalues --    0.36999   0.37347   0.37659   0.37761   0.39398
  Beta virt. eigenvalues --    0.40159   0.40667   0.41104   0.41460   0.41937
  Beta virt. eigenvalues --    0.42858   0.44171   0.44284   0.44811   0.45291
  Beta virt. eigenvalues --    0.45852   0.46267   0.47258   0.48330   0.48417
  Beta virt. eigenvalues --    0.49055   0.50060   0.50439   0.51231   0.51369
  Beta virt. eigenvalues --    0.53063   0.53773   0.54106   0.54918   0.55596
  Beta virt. eigenvalues --    0.56731   0.57455   0.58154   0.59049   0.59876
  Beta virt. eigenvalues --    0.59955   0.61198   0.61796   0.62416   0.62754
  Beta virt. eigenvalues --    0.63892   0.63985   0.64884   0.65714   0.66029
  Beta virt. eigenvalues --    0.66700   0.68182   0.68384   0.69200   0.69928
  Beta virt. eigenvalues --    0.70575   0.71719   0.72631   0.72916   0.73841
  Beta virt. eigenvalues --    0.73997   0.75536   0.75692   0.76554   0.77133
  Beta virt. eigenvalues --    0.77530   0.78674   0.80349   0.80932   0.82533
  Beta virt. eigenvalues --    0.83132   0.83967   0.85524   0.86060   0.88015
  Beta virt. eigenvalues --    0.89583   0.90187   0.92855   0.93575   0.94494
  Beta virt. eigenvalues --    0.96888   1.00893   1.01944   1.02175   1.02936
  Beta virt. eigenvalues --    1.04519   1.05497   1.05953   1.07698   1.09164
  Beta virt. eigenvalues --    1.10817   1.12017   1.13227   1.14973   1.16084
  Beta virt. eigenvalues --    1.16315   1.17304   1.17877   1.18252   1.19513
  Beta virt. eigenvalues --    1.19885   1.22392   1.22593   1.23748   1.24458
  Beta virt. eigenvalues --    1.24992   1.26412   1.28168   1.29656   1.29803
  Beta virt. eigenvalues --    1.30547   1.31609   1.32424   1.35098   1.36830
  Beta virt. eigenvalues --    1.38146   1.38869   1.40105   1.41819   1.42643
  Beta virt. eigenvalues --    1.44233   1.44815   1.46469   1.47675   1.48175
  Beta virt. eigenvalues --    1.49034   1.51782   1.52184   1.52924   1.54097
  Beta virt. eigenvalues --    1.55445   1.55706   1.56580   1.57381   1.59150
  Beta virt. eigenvalues --    1.61157   1.61710   1.63254   1.63932   1.64784
  Beta virt. eigenvalues --    1.67316   1.68351   1.68686   1.68964   1.70212
  Beta virt. eigenvalues --    1.70582   1.71155   1.71728   1.72943   1.74326
  Beta virt. eigenvalues --    1.74958   1.76139   1.76807   1.77801   1.79804
  Beta virt. eigenvalues --    1.79994   1.81021   1.82691   1.84199   1.84617
  Beta virt. eigenvalues --    1.87340   1.88175   1.89227   1.89970   1.91539
  Beta virt. eigenvalues --    1.91936   1.94005   1.94770   1.95817   1.97372
  Beta virt. eigenvalues --    1.98616   1.99021   2.01035   2.01879   2.03808
  Beta virt. eigenvalues --    2.04463   2.05746   2.06830   2.07466   2.09234
  Beta virt. eigenvalues --    2.10977   2.13637   2.15366   2.15677   2.15687
  Beta virt. eigenvalues --    2.17454   2.20113   2.20874   2.21619   2.22466
  Beta virt. eigenvalues --    2.24436   2.25454   2.26001   2.29461   2.30277
  Beta virt. eigenvalues --    2.32058   2.33068   2.36074   2.36902   2.38095
  Beta virt. eigenvalues --    2.38977   2.41893   2.43373   2.45430   2.46491
  Beta virt. eigenvalues --    2.49102   2.52562   2.54354   2.57932   2.58903
  Beta virt. eigenvalues --    2.60246   2.61414   2.61918   2.63050   2.64654
  Beta virt. eigenvalues --    2.65306   2.65889   2.67888   2.68879   2.69415
  Beta virt. eigenvalues --    2.69791   2.70992   2.72831   2.73080   2.74431
  Beta virt. eigenvalues --    2.75418   2.76410   2.76982   2.78519   2.79126
  Beta virt. eigenvalues --    2.80107   2.80652   2.82164   2.84137   2.86739
  Beta virt. eigenvalues --    2.89166   2.90263   2.93547   2.95089   2.96984
  Beta virt. eigenvalues --    2.97860   2.98647   2.99860   3.02083   3.04464
  Beta virt. eigenvalues --    3.05485   3.07055   3.09054   3.10962   3.11996
  Beta virt. eigenvalues --    3.12855   3.15232   3.18462   3.19769   3.23045
  Beta virt. eigenvalues --    3.24249   3.24459   3.25984   3.26513   3.27761
  Beta virt. eigenvalues --    3.28103   3.29571   3.33302   3.35516   3.41272
  Beta virt. eigenvalues --    3.42420   3.43743   3.44423   3.45152   3.47923
  Beta virt. eigenvalues --    3.48008   3.50057   3.64327   3.64505   3.66654
  Beta virt. eigenvalues --    3.68413   3.81784   3.83040   3.86553   3.87653
  Beta virt. eigenvalues --    3.93656   3.94349   3.94727   3.95749   4.00291
  Beta virt. eigenvalues --    4.01479   4.03308   4.04882   4.05132   4.05612
  Beta virt. eigenvalues --    4.08281   4.11882   4.12413   4.13359   4.13703
  Beta virt. eigenvalues --    4.13985   4.18396   4.27322   4.28234   4.35123
  Beta virt. eigenvalues --    4.35888   4.45551   4.50535   4.82354   4.85560
  Beta virt. eigenvalues --    4.88858   4.94907   4.99045   5.16587   5.16699
  Beta virt. eigenvalues --    5.23478   5.25340   5.27521   5.28146   5.42906
  Beta virt. eigenvalues --    5.53586   5.58673   5.61596   5.64238   5.68064
  Beta virt. eigenvalues --    5.84018   5.85792   5.86512   5.87204   6.12905
  Beta virt. eigenvalues --    6.16949   7.64634   7.66545   7.67496   7.81829
  Beta virt. eigenvalues --    7.86945  10.08243  10.21079  10.23416  10.28763
  Beta virt. eigenvalues --   24.17342  24.21210  24.24173  24.26222  24.37221
  Beta virt. eigenvalues --   24.38340  26.33511  26.42589  26.86650  32.99124
  Beta virt. eigenvalues --   36.04548  36.10486  43.78097  43.79560  43.83939
  Beta virt. eigenvalues --   50.47040  50.47818  50.53302  50.54925  50.59798
  Beta virt. eigenvalues --   50.61900 185.50577 217.13259 982.28703
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.722946  -0.320660   0.406834   0.415958   0.318080  -0.015139
     2  C   -0.320660   9.066214  -0.024043  -0.074145   0.090211   0.491360
     3  H    0.406834  -0.024043   0.511020  -0.026519  -0.037282  -0.004790
     4  H    0.415958  -0.074145  -0.026519   0.510194  -0.030254  -0.008095
     5  H    0.318080   0.090211  -0.037282  -0.030254   0.498713   0.002290
     6  H   -0.015139   0.491360  -0.004790  -0.008095   0.002290   0.358463
     7  C    0.000338   0.004568  -0.000013   0.000006   0.000051  -0.000003
     8  C   -0.000416   0.024402   0.000438  -0.000458  -0.000281   0.002559
     9  H   -0.000062  -0.000643   0.000019  -0.000002  -0.000017   0.000037
    10  H   -0.000005   0.000286   0.000004  -0.000001  -0.000007   0.000008
    11  H    0.000005   0.000698  -0.000015   0.000003   0.000010   0.000026
    12  H   -0.000042   0.000336   0.000014  -0.000008  -0.000011   0.000111
    13  Cu  -0.027155  -0.037830  -0.003062  -0.000008   0.002884   0.016525
    14  Cl   0.000157   0.036760   0.000590  -0.000195  -0.001349   0.004282
    15  O    0.002086  -0.006219   0.000230  -0.000264   0.000163  -0.002970
    16  O    0.005199  -0.032534   0.000182   0.000033   0.000015  -0.001980
    17  H   -0.001265   0.004978   0.000111  -0.000046   0.000071   0.000087
    18  H   -0.001217   0.011326  -0.000142   0.000089  -0.000005   0.000200
    19  H    0.000990   0.003724   0.000100  -0.000060  -0.000029   0.000424
    20  H    0.000007   0.003135  -0.000053   0.000097   0.000024   0.000028
    21  N   -0.069735  -0.551999  -0.021442   0.027987  -0.006687  -0.039812
    22  C    0.038442  -2.117476  -0.020944   0.001003  -0.058161  -0.107574
    23  O    0.054500  -0.104106  -0.001806  -0.002302   0.009781   0.002485
    24  O    0.005060   0.058485   0.000470   0.006329  -0.005675  -0.004374
    25  H   -0.000185  -0.064685   0.002069   0.007397  -0.002704  -0.003451
    26  H    0.008635   0.030645  -0.007257   0.000713   0.004009  -0.000527
    27  H    0.009573   0.077567   0.000029  -0.002906  -0.007042   0.006207
    28  H   -0.002138  -0.469845   0.015613   0.001127  -0.000316  -0.015629
    29  C    0.001064   0.071355  -0.001726  -0.000163   0.000949  -0.005109
    30  N   -0.000123   0.001925  -0.000161   0.000055   0.000271  -0.000788
    31  O    0.001987   0.017083  -0.000201  -0.000107   0.001233  -0.005140
    32  O   -0.000019   0.002727  -0.000041  -0.000006   0.000006   0.000626
    33  H    0.000115  -0.000640   0.000057  -0.000015  -0.000009  -0.000249
    34  H   -0.000095  -0.000373  -0.000012  -0.000008   0.000048   0.000019
    35  H    0.000231  -0.002230  -0.000004   0.000002   0.000018   0.000043
               7          8          9         10         11         12
     1  C    0.000338  -0.000416  -0.000062  -0.000005   0.000005  -0.000042
     2  C    0.004568   0.024402  -0.000643   0.000286   0.000698   0.000336
     3  H   -0.000013   0.000438   0.000019   0.000004  -0.000015   0.000014
     4  H    0.000006  -0.000458  -0.000002  -0.000001   0.000003  -0.000008
     5  H    0.000051  -0.000281  -0.000017  -0.000007   0.000010  -0.000011
     6  H   -0.000003   0.002559   0.000037   0.000008   0.000026   0.000111
     7  C    5.941538  -0.516293   0.289054   0.417050   0.450802  -0.032575
     8  C   -0.516293  10.718832   0.149979  -0.015056  -0.113079   0.543866
     9  H    0.289054   0.149979   0.496688  -0.028832  -0.034988   0.003040
    10  H    0.417050  -0.015056  -0.028832   0.496044  -0.031007   0.001358
    11  H    0.450802  -0.113079  -0.034988  -0.031007   0.547229  -0.018884
    12  H   -0.032575   0.543866   0.003040   0.001358  -0.018884   0.379481
    13  Cu  -0.052412  -0.148533   0.000264  -0.000068   0.008790   0.006420
    14  Cl  -0.010660   0.176525   0.002521  -0.000047  -0.000739   0.007421
    15  O    0.000875   0.007472  -0.000121   0.000250  -0.000384   0.001823
    16  O   -0.002636   0.084103  -0.001317   0.001065  -0.000764   0.003058
    17  H   -0.000644  -0.010686   0.000539   0.000246  -0.000165  -0.000087
    18  H   -0.000070   0.001476  -0.000290  -0.000033   0.000092  -0.000425
    19  H    0.000989   0.008905   0.000058   0.000133  -0.000074   0.001591
    20  H    0.003799   0.011781   0.000002   0.000000   0.000021  -0.001645
    21  N    0.001579  -0.024937  -0.000238  -0.000050  -0.000359   0.000341
    22  C   -0.001781   0.010516   0.000865   0.000540  -0.001208   0.000737
    23  O    0.003544  -0.012087  -0.000054   0.000279  -0.000075  -0.001416
    24  O    0.000044  -0.000360  -0.000008   0.000002   0.000002  -0.000014
    25  H    0.000006   0.000983   0.000005   0.000006  -0.000007   0.000013
    26  H    0.000768   0.004571  -0.000202   0.000035   0.000100   0.000086
    27  H   -0.001486   0.016982   0.000276   0.000114  -0.000060   0.000290
    28  H   -0.007442  -0.162273   0.001048  -0.001085  -0.001833  -0.001497
    29  C    0.115348  -3.593759  -0.071895  -0.016992  -0.009766  -0.139732
    30  N   -0.041168  -0.628358  -0.020494  -0.029879   0.043454  -0.079390
    31  O    0.033733  -0.118992   0.003039  -0.004033  -0.001847   0.006112
    32  O   -0.030443   0.220453  -0.004267   0.003737   0.002374  -0.005671
    33  H    0.023737  -0.183405  -0.000380   0.000441   0.004083  -0.002386
    34  H   -0.004290   0.000699   0.006028  -0.003576  -0.000018   0.001293
    35  H    0.017902   0.031878  -0.000288  -0.000018  -0.005684   0.008515
              13         14         15         16         17         18
     1  C   -0.027155   0.000157   0.002086   0.005199  -0.001265  -0.001217
     2  C   -0.037830   0.036760  -0.006219  -0.032534   0.004978   0.011326
     3  H   -0.003062   0.000590   0.000230   0.000182   0.000111  -0.000142
     4  H   -0.000008  -0.000195  -0.000264   0.000033  -0.000046   0.000089
     5  H    0.002884  -0.001349   0.000163   0.000015   0.000071  -0.000005
     6  H    0.016525   0.004282  -0.002970  -0.001980   0.000087   0.000200
     7  C   -0.052412  -0.010660   0.000875  -0.002636  -0.000644  -0.000070
     8  C   -0.148533   0.176525   0.007472   0.084103  -0.010686   0.001476
     9  H    0.000264   0.002521  -0.000121  -0.001317   0.000539  -0.000290
    10  H   -0.000068  -0.000047   0.000250   0.001065   0.000246  -0.000033
    11  H    0.008790  -0.000739  -0.000384  -0.000764  -0.000165   0.000092
    12  H    0.006420   0.007421   0.001823   0.003058  -0.000087  -0.000425
    13  Cu  31.486422  -0.498483  -0.019921   0.021062  -0.000097  -0.033066
    14  Cl  -0.498483  18.311179  -0.032661  -0.028539   0.019880   0.005063
    15  O   -0.019921  -0.032661   7.836018   0.010988   0.000980  -0.000223
    16  O    0.021062  -0.028539   0.010988   7.844641   0.310246   0.307024
    17  H   -0.000097   0.019880   0.000980   0.310246   0.375507  -0.023204
    18  H   -0.033066   0.005063  -0.000223   0.307024  -0.023204   0.392162
    19  H    0.000450   0.022139   0.315232   0.001141  -0.000375   0.000173
    20  H   -0.047138   0.010841   0.318017  -0.000079   0.000233   0.000023
    21  N   -0.209237  -0.015891   0.006711   0.030611  -0.001040  -0.002102
    22  C   -0.418080   0.051362   0.040943   0.027002  -0.000414  -0.002884
    23  O    0.118662  -0.044690  -0.040326  -0.027228  -0.000295   0.003321
    24  O   -0.023214  -0.002473  -0.000071  -0.001739  -0.000190   0.000403
    25  H   -0.005345   0.000829   0.000816   0.000205   0.000102  -0.000028
    26  H   -0.020673  -0.001213   0.000318   0.001179  -0.000134   0.000776
    27  H    0.025825   0.003041  -0.000396  -0.004412   0.000831  -0.001825
    28  H    0.152161   0.007753   0.000801   0.008353   0.000971  -0.006416
    29  C   -0.969204  -0.208050   0.068069   0.002385   0.006579   0.000730
    30  N   -0.272515  -0.031768  -0.056161  -0.079727   0.004931   0.013833
    31  O    0.106644  -0.038762  -0.003632  -0.005239  -0.000070  -0.001069
    32  O   -0.012008   0.000627  -0.001414  -0.000098   0.000236  -0.000215
    33  H   -0.022010  -0.000605   0.000871   0.001050   0.000022   0.000230
    34  H   -0.012381   0.019630   0.007854  -0.001750   0.000752   0.000697
    35  H   -0.059145   0.050866   0.002094   0.000792   0.000924  -0.001229
              19         20         21         22         23         24
     1  C    0.000990   0.000007  -0.069735   0.038442   0.054500   0.005060
     2  C    0.003724   0.003135  -0.551999  -2.117476  -0.104106   0.058485
     3  H    0.000100  -0.000053  -0.021442  -0.020944  -0.001806   0.000470
     4  H   -0.000060   0.000097   0.027987   0.001003  -0.002302   0.006329
     5  H   -0.000029   0.000024  -0.006687  -0.058161   0.009781  -0.005675
     6  H    0.000424   0.000028  -0.039812  -0.107574   0.002485  -0.004374
     7  C    0.000989   0.003799   0.001579  -0.001781   0.003544   0.000044
     8  C    0.008905   0.011781  -0.024937   0.010516  -0.012087  -0.000360
     9  H    0.000058   0.000002  -0.000238   0.000865  -0.000054  -0.000008
    10  H    0.000133   0.000000  -0.000050   0.000540   0.000279   0.000002
    11  H   -0.000074   0.000021  -0.000359  -0.001208  -0.000075   0.000002
    12  H    0.001591  -0.001645   0.000341   0.000737  -0.001416  -0.000014
    13  Cu   0.000450  -0.047138  -0.209237  -0.418080   0.118662  -0.023214
    14  Cl   0.022139   0.010841  -0.015891   0.051362  -0.044690  -0.002473
    15  O    0.315232   0.318017   0.006711   0.040943  -0.040326  -0.000071
    16  O    0.001141  -0.000079   0.030611   0.027002  -0.027228  -0.001739
    17  H   -0.000375   0.000233  -0.001040  -0.000414  -0.000295  -0.000190
    18  H    0.000173   0.000023  -0.002102  -0.002884   0.003321   0.000403
    19  H    0.377709  -0.022596   0.000346  -0.003404   0.000089  -0.000553
    20  H   -0.022596   0.395876   0.001943  -0.002318   0.002780  -0.000312
    21  N    0.000346   0.001943   6.951705   0.208201   0.051842  -0.001684
    22  C   -0.003404  -0.002318   0.208201   7.528511   0.114302   0.259676
    23  O    0.000089   0.002780   0.051842   0.114302   8.000664  -0.081998
    24  O   -0.000553  -0.000312  -0.001684   0.259676  -0.081998   7.698818
    25  H    0.000304  -0.000029  -0.002974   0.089052   0.014926   0.211935
    26  H    0.000086   0.000457   0.342385  -0.022176   0.010693   0.002209
    27  H   -0.000030  -0.000119   0.270242  -0.022700  -0.006964  -0.002261
    28  H   -0.000197  -0.003163   0.248129   0.247635  -0.043981  -0.011215
    29  C   -0.009380  -0.008553   0.054739   0.028988   0.035099   0.001762
    30  N   -0.000603   0.008604   0.007845  -0.005552   0.013198  -0.000041
    31  O    0.001097   0.001051   0.082203  -0.034432  -0.014102   0.000759
    32  O    0.000043  -0.000712   0.004596  -0.000173  -0.001480  -0.000015
    33  H    0.000031   0.000305   0.002894   0.001577   0.000426   0.000007
    34  H   -0.000718   0.000615   0.000205   0.000823   0.001660   0.000013
    35  H    0.000279   0.000754   0.001333   0.003435  -0.001708  -0.000082
              25         26         27         28         29         30
     1  C   -0.000185   0.008635   0.009573  -0.002138   0.001064  -0.000123
     2  C   -0.064685   0.030645   0.077567  -0.469845   0.071355   0.001925
     3  H    0.002069  -0.007257   0.000029   0.015613  -0.001726  -0.000161
     4  H    0.007397   0.000713  -0.002906   0.001127  -0.000163   0.000055
     5  H   -0.002704   0.004009  -0.007042  -0.000316   0.000949   0.000271
     6  H   -0.003451  -0.000527   0.006207  -0.015629  -0.005109  -0.000788
     7  C    0.000006   0.000768  -0.001486  -0.007442   0.115348  -0.041168
     8  C    0.000983   0.004571   0.016982  -0.162273  -3.593759  -0.628358
     9  H    0.000005  -0.000202   0.000276   0.001048  -0.071895  -0.020494
    10  H    0.000006   0.000035   0.000114  -0.001085  -0.016992  -0.029879
    11  H   -0.000007   0.000100  -0.000060  -0.001833  -0.009766   0.043454
    12  H    0.000013   0.000086   0.000290  -0.001497  -0.139732  -0.079390
    13  Cu  -0.005345  -0.020673   0.025825   0.152161  -0.969204  -0.272515
    14  Cl   0.000829  -0.001213   0.003041   0.007753  -0.208050  -0.031768
    15  O    0.000816   0.000318  -0.000396   0.000801   0.068069  -0.056161
    16  O    0.000205   0.001179  -0.004412   0.008353   0.002385  -0.079727
    17  H    0.000102  -0.000134   0.000831   0.000971   0.006579   0.004931
    18  H   -0.000028   0.000776  -0.001825  -0.006416   0.000730   0.013833
    19  H    0.000304   0.000086  -0.000030  -0.000197  -0.009380  -0.000603
    20  H   -0.000029   0.000457  -0.000119  -0.003163  -0.008553   0.008604
    21  N   -0.002974   0.342385   0.270242   0.248129   0.054739   0.007845
    22  C    0.089052  -0.022176  -0.022700   0.247635   0.028988  -0.005552
    23  O    0.014926   0.010693  -0.006964  -0.043981   0.035099   0.013198
    24  O    0.211935   0.002209  -0.002261  -0.011215   0.001762  -0.000041
    25  H    0.425227  -0.001786   0.001761   0.001704   0.000414  -0.000129
    26  H   -0.001786   0.322750  -0.024245  -0.050871   0.015746   0.000984
    27  H    0.001761  -0.024245   0.329316  -0.017829  -0.011754  -0.002138
    28  H    0.001704  -0.050871  -0.017829   0.640164  -0.055947  -0.009409
    29  C    0.000414   0.015746  -0.011754  -0.055947   9.125230   0.563257
    30  N   -0.000129   0.000984  -0.002138  -0.009409   0.563257   6.938110
    31  O   -0.000455   0.007389  -0.010381  -0.011240   0.154325  -0.042958
    32  O   -0.000016   0.002982   0.001224  -0.040789   0.174212  -0.011369
    33  H    0.000021   0.000093  -0.000390   0.003967   0.171026   0.009363
    34  H    0.000025   0.000102  -0.000172  -0.001152  -0.030738   0.346167
    35  H   -0.000002   0.000124   0.000018   0.000773  -0.025605   0.334386
              31         32         33         34         35
     1  C    0.001987  -0.000019   0.000115  -0.000095   0.000231
     2  C    0.017083   0.002727  -0.000640  -0.000373  -0.002230
     3  H   -0.000201  -0.000041   0.000057  -0.000012  -0.000004
     4  H   -0.000107  -0.000006  -0.000015  -0.000008   0.000002
     5  H    0.001233   0.000006  -0.000009   0.000048   0.000018
     6  H   -0.005140   0.000626  -0.000249   0.000019   0.000043
     7  C    0.033733  -0.030443   0.023737  -0.004290   0.017902
     8  C   -0.118992   0.220453  -0.183405   0.000699   0.031878
     9  H    0.003039  -0.004267  -0.000380   0.006028  -0.000288
    10  H   -0.004033   0.003737   0.000441  -0.003576  -0.000018
    11  H   -0.001847   0.002374   0.004083  -0.000018  -0.005684
    12  H    0.006112  -0.005671  -0.002386   0.001293   0.008515
    13  Cu   0.106644  -0.012008  -0.022010  -0.012381  -0.059145
    14  Cl  -0.038762   0.000627  -0.000605   0.019630   0.050866
    15  O   -0.003632  -0.001414   0.000871   0.007854   0.002094
    16  O   -0.005239  -0.000098   0.001050  -0.001750   0.000792
    17  H   -0.000070   0.000236   0.000022   0.000752   0.000924
    18  H   -0.001069  -0.000215   0.000230   0.000697  -0.001229
    19  H    0.001097   0.000043   0.000031  -0.000718   0.000279
    20  H    0.001051  -0.000712   0.000305   0.000615   0.000754
    21  N    0.082203   0.004596   0.002894   0.000205   0.001333
    22  C   -0.034432  -0.000173   0.001577   0.000823   0.003435
    23  O   -0.014102  -0.001480   0.000426   0.001660  -0.001708
    24  O    0.000759  -0.000015   0.000007   0.000013  -0.000082
    25  H   -0.000455  -0.000016   0.000021   0.000025  -0.000002
    26  H    0.007389   0.002982   0.000093   0.000102   0.000124
    27  H   -0.010381   0.001224  -0.000390  -0.000172   0.000018
    28  H   -0.011240  -0.040789   0.003967  -0.001152   0.000773
    29  C    0.154325   0.174212   0.171026  -0.030738  -0.025605
    30  N   -0.042958  -0.011369   0.009363   0.346167   0.334386
    31  O    8.138206  -0.046867   0.003315   0.004135  -0.001145
    32  O   -0.046867   7.630857   0.219669   0.001035  -0.001695
    33  H    0.003315   0.219669   0.436171  -0.000423   0.002484
    34  H    0.004135   0.001035  -0.000423   0.346596  -0.016396
    35  H   -0.001145  -0.001695   0.002484  -0.016396   0.370218
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.001348   0.007940   0.000323  -0.000077  -0.000249  -0.000077
     2  C    0.007940  -0.011858  -0.000537  -0.000225  -0.000466  -0.004667
     3  H    0.000323  -0.000537  -0.000008  -0.000012  -0.000004  -0.000107
     4  H   -0.000077  -0.000225  -0.000012   0.000023   0.000018   0.000060
     5  H   -0.000249  -0.000466  -0.000004   0.000018   0.000062   0.000092
     6  H   -0.000077  -0.004667  -0.000107   0.000060   0.000092   0.000521
     7  C    0.000011   0.000118  -0.000001   0.000000  -0.000001  -0.000018
     8  C   -0.000011  -0.002636  -0.000010   0.000002   0.000036   0.000108
     9  H   -0.000001  -0.000057   0.000000   0.000000   0.000001   0.000001
    10  H    0.000000   0.000012   0.000000   0.000000   0.000000   0.000000
    11  H    0.000001  -0.000037   0.000000   0.000000   0.000000  -0.000001
    12  H   -0.000009  -0.000078  -0.000001   0.000000   0.000002   0.000014
    13  Cu  -0.000053  -0.006654   0.000074  -0.000015  -0.000148   0.000328
    14  Cl  -0.000275  -0.007103  -0.000021   0.000012   0.000083   0.000233
    15  O   -0.000019   0.000846   0.000001   0.000000   0.000002   0.000054
    16  O   -0.000061   0.000638   0.000002   0.000001   0.000006   0.000020
    17  H    0.000033  -0.000333  -0.000004   0.000000   0.000006  -0.000007
    18  H   -0.000008  -0.000295  -0.000004   0.000001   0.000008   0.000000
    19  H    0.000012  -0.000304  -0.000002   0.000000   0.000001  -0.000024
    20  H    0.000006  -0.000450  -0.000003   0.000000   0.000003  -0.000014
    21  N   -0.001323   0.006675   0.000031   0.000024   0.000001   0.000525
    22  C   -0.005529   0.013751   0.000355   0.000143   0.000505   0.003153
    23  O    0.001063   0.003821   0.000051  -0.000044  -0.000145  -0.000502
    24  O   -0.000330  -0.001362  -0.000044   0.000065   0.000064   0.000160
    25  H   -0.000088  -0.000101  -0.000028   0.000012   0.000055   0.000051
    26  H    0.000121   0.000618   0.000006  -0.000008  -0.000046  -0.000162
    27  H    0.000162  -0.001676  -0.000049   0.000008   0.000051  -0.000008
    28  H   -0.000391  -0.005649  -0.000023   0.000023   0.000145   0.000699
    29  C    0.000208   0.007500   0.000021  -0.000007  -0.000061  -0.000399
    30  N    0.000072   0.000276   0.000003  -0.000002  -0.000017  -0.000089
    31  O   -0.000330   0.003754   0.000018   0.000004   0.000003   0.000181
    32  O   -0.000031  -0.000144  -0.000001   0.000000   0.000003   0.000027
    33  H    0.000001   0.000186   0.000000   0.000000   0.000001  -0.000007
    34  H    0.000008  -0.000092   0.000000   0.000000   0.000000  -0.000008
    35  H   -0.000015  -0.000221  -0.000001   0.000000   0.000004   0.000010
               7          8          9         10         11         12
     1  C    0.000011  -0.000011  -0.000001   0.000000   0.000001  -0.000009
     2  C    0.000118  -0.002636  -0.000057   0.000012  -0.000037  -0.000078
     3  H   -0.000001  -0.000010   0.000000   0.000000   0.000000  -0.000001
     4  H    0.000000   0.000002   0.000000   0.000000   0.000000   0.000000
     5  H   -0.000001   0.000036   0.000001   0.000000   0.000000   0.000002
     6  H   -0.000018   0.000108   0.000001   0.000000  -0.000001   0.000014
     7  C    0.002750  -0.002080  -0.000699   0.000654  -0.001002  -0.000186
     8  C   -0.002080   0.010057   0.001332  -0.000592   0.000379   0.001530
     9  H   -0.000699   0.001332  -0.000029  -0.000062   0.000149   0.000070
    10  H    0.000654  -0.000592  -0.000062   0.000121  -0.000070  -0.000116
    11  H   -0.001002   0.000379   0.000149  -0.000070   0.001460   0.000301
    12  H   -0.000186   0.001530   0.000070  -0.000116   0.000301  -0.000328
    13  Cu   0.001254  -0.005596  -0.000226  -0.000074  -0.000105  -0.000470
    14  Cl  -0.002050   0.015582   0.000276  -0.000056   0.000049   0.000897
    15  O    0.000126  -0.000600  -0.000006  -0.000005   0.000018  -0.000089
    16  O    0.000068  -0.000423   0.000020  -0.000013   0.000023  -0.000024
    17  H   -0.000007  -0.000065  -0.000006  -0.000001  -0.000003   0.000006
    18  H   -0.000100   0.000153   0.000008  -0.000002   0.000007   0.000009
    19  H   -0.000052  -0.000178  -0.000002  -0.000001  -0.000002   0.000017
    20  H   -0.000053   0.000192   0.000004  -0.000002   0.000005   0.000050
    21  N    0.000066  -0.000318  -0.000006  -0.000001   0.000012  -0.000041
    22  C   -0.000072   0.000778   0.000024  -0.000031   0.000058  -0.000048
    23  O    0.000190  -0.003807  -0.000054   0.000001  -0.000008  -0.000140
    24  O   -0.000001   0.000018   0.000000   0.000000   0.000000   0.000001
    25  H   -0.000001   0.000002   0.000000   0.000000   0.000000  -0.000001
    26  H    0.000020  -0.000201  -0.000005   0.000001  -0.000003  -0.000007
    27  H   -0.000005  -0.000013   0.000000   0.000000   0.000000   0.000001
    28  H   -0.000335   0.003139   0.000087  -0.000019   0.000053   0.000137
    29  C    0.003752  -0.011621  -0.000768   0.000266   0.000012  -0.001856
    30  N    0.000712  -0.019193  -0.000417   0.000305  -0.000613  -0.000023
    31  O   -0.000953   0.007481   0.000224  -0.000074   0.000151   0.000203
    32  O   -0.001114   0.002393   0.000143  -0.000053   0.000391   0.000134
    33  H    0.000554  -0.000818  -0.000138  -0.000004  -0.000314  -0.000275
    34  H   -0.000183   0.000226  -0.000029   0.000064  -0.000080   0.000149
    35  H   -0.001135   0.003952   0.000155  -0.000209   0.000239   0.000068
              13         14         15         16         17         18
     1  C   -0.000053  -0.000275  -0.000019  -0.000061   0.000033  -0.000008
     2  C   -0.006654  -0.007103   0.000846   0.000638  -0.000333  -0.000295
     3  H    0.000074  -0.000021   0.000001   0.000002  -0.000004  -0.000004
     4  H   -0.000015   0.000012   0.000000   0.000001   0.000000   0.000001
     5  H   -0.000148   0.000083   0.000002   0.000006   0.000006   0.000008
     6  H    0.000328   0.000233   0.000054   0.000020  -0.000007   0.000000
     7  C    0.001254  -0.002050   0.000126   0.000068  -0.000007  -0.000100
     8  C   -0.005596   0.015582  -0.000600  -0.000423  -0.000065   0.000153
     9  H   -0.000226   0.000276  -0.000006   0.000020  -0.000006   0.000008
    10  H   -0.000074  -0.000056  -0.000005  -0.000013  -0.000001  -0.000002
    11  H   -0.000105   0.000049   0.000018   0.000023  -0.000003   0.000007
    12  H   -0.000470   0.000897  -0.000089  -0.000024   0.000006   0.000009
    13  Cu   0.883707  -0.052243   0.005437   0.004653   0.000365  -0.000471
    14  Cl  -0.052243   0.162660  -0.000497   0.001274  -0.000723   0.000210
    15  O    0.005437  -0.000497  -0.005484  -0.000261  -0.000002  -0.000001
    16  O    0.004653   0.001274  -0.000261  -0.005400   0.000512   0.000622
    17  H    0.000365  -0.000723  -0.000002   0.000512  -0.000403  -0.000146
    18  H   -0.000471   0.000210  -0.000001   0.000622  -0.000146  -0.000341
    19  H    0.000641  -0.000819   0.000477   0.000009  -0.000011  -0.000002
    20  H   -0.000293   0.000184   0.000855   0.000004  -0.000006   0.000005
    21  N    0.001069  -0.000130  -0.000114  -0.000214   0.000096   0.000078
    22  C    0.011296   0.004825  -0.001204  -0.000963   0.000215   0.000265
    23  O   -0.012428  -0.019398   0.001015   0.000716  -0.000196  -0.000277
    24  O    0.000138   0.000225  -0.000019  -0.000008   0.000009   0.000004
    25  H    0.000251   0.000056  -0.000023  -0.000011   0.000002   0.000002
    26  H   -0.000505  -0.000116   0.000013   0.000008  -0.000002  -0.000002
    27  H    0.000179   0.000018   0.000005   0.000038  -0.000027  -0.000013
    28  H    0.001450   0.002583  -0.000166  -0.000015  -0.000009   0.000078
    29  C    0.006736  -0.014183  -0.000114  -0.000577   0.000230  -0.000091
    30  N   -0.014787  -0.026618   0.001476   0.001190  -0.000222  -0.000289
    31  O   -0.011058   0.006100  -0.000960  -0.000887   0.000249   0.000357
    32  O    0.001896   0.000219  -0.000071  -0.000049   0.000013   0.000021
    33  H    0.000229  -0.000130  -0.000021  -0.000022   0.000002  -0.000012
    34  H    0.001098  -0.000617  -0.000052  -0.000002  -0.000039  -0.000011
    35  H   -0.002160   0.003757  -0.000073   0.000033  -0.000045   0.000021
              19         20         21         22         23         24
     1  C    0.000012   0.000006  -0.001323  -0.005529   0.001063  -0.000330
     2  C   -0.000304  -0.000450   0.006675   0.013751   0.003821  -0.001362
     3  H   -0.000002  -0.000003   0.000031   0.000355   0.000051  -0.000044
     4  H    0.000000   0.000000   0.000024   0.000143  -0.000044   0.000065
     5  H    0.000001   0.000003   0.000001   0.000505  -0.000145   0.000064
     6  H   -0.000024  -0.000014   0.000525   0.003153  -0.000502   0.000160
     7  C   -0.000052  -0.000053   0.000066  -0.000072   0.000190  -0.000001
     8  C   -0.000178   0.000192  -0.000318   0.000778  -0.003807   0.000018
     9  H   -0.000002   0.000004  -0.000006   0.000024  -0.000054   0.000000
    10  H   -0.000001  -0.000002  -0.000001  -0.000031   0.000001   0.000000
    11  H   -0.000002   0.000005   0.000012   0.000058  -0.000008   0.000000
    12  H    0.000017   0.000050  -0.000041  -0.000048  -0.000140   0.000001
    13  Cu   0.000641  -0.000293   0.001069   0.011296  -0.012428   0.000138
    14  Cl  -0.000819   0.000184  -0.000130   0.004825  -0.019398   0.000225
    15  O    0.000477   0.000855  -0.000114  -0.001204   0.001015  -0.000019
    16  O    0.000009   0.000004  -0.000214  -0.000963   0.000716  -0.000008
    17  H   -0.000011  -0.000006   0.000096   0.000215  -0.000196   0.000009
    18  H   -0.000002   0.000005   0.000078   0.000265  -0.000277   0.000004
    19  H   -0.000440  -0.000244   0.000048   0.000179  -0.000177   0.000015
    20  H   -0.000244  -0.000639   0.000048   0.000375  -0.000374   0.000016
    21  N    0.000048   0.000048  -0.003065  -0.004855   0.001321   0.000110
    22  C    0.000179   0.000375  -0.004855  -0.013020  -0.007211   0.001818
    23  O   -0.000177  -0.000374   0.001321  -0.007211   0.042272  -0.000532
    24  O    0.000015   0.000016   0.000110   0.001818  -0.000532  -0.000827
    25  H    0.000003   0.000005  -0.000022  -0.000186   0.000000   0.000174
    26  H   -0.000002  -0.000007   0.000065  -0.000030   0.000021  -0.000002
    27  H   -0.000004  -0.000003   0.000561   0.001020  -0.000200  -0.000007
    28  H    0.000004   0.000095   0.000455   0.003287  -0.002670   0.000168
    29  C    0.000348  -0.000044   0.000229  -0.005111   0.007184  -0.000131
    30  N   -0.000230  -0.000445   0.000417   0.001151   0.002170   0.000011
    31  O    0.000230   0.000474  -0.001609  -0.004097  -0.001728  -0.000044
    32  O    0.000013   0.000043  -0.000234  -0.000084  -0.000014   0.000000
    33  H    0.000003  -0.000012  -0.000043  -0.000172   0.000059  -0.000001
    34  H   -0.000055  -0.000035   0.000034   0.000120  -0.000048   0.000004
    35  H    0.000007   0.000007  -0.000049  -0.000007  -0.000456   0.000002
              25         26         27         28         29         30
     1  C   -0.000088   0.000121   0.000162  -0.000391   0.000208   0.000072
     2  C   -0.000101   0.000618  -0.001676  -0.005649   0.007500   0.000276
     3  H   -0.000028   0.000006  -0.000049  -0.000023   0.000021   0.000003
     4  H    0.000012  -0.000008   0.000008   0.000023  -0.000007  -0.000002
     5  H    0.000055  -0.000046   0.000051   0.000145  -0.000061  -0.000017
     6  H    0.000051  -0.000162  -0.000008   0.000699  -0.000399  -0.000089
     7  C   -0.000001   0.000020  -0.000005  -0.000335   0.003752   0.000712
     8  C    0.000002  -0.000201  -0.000013   0.003139  -0.011621  -0.019193
     9  H    0.000000  -0.000005   0.000000   0.000087  -0.000768  -0.000417
    10  H    0.000000   0.000001   0.000000  -0.000019   0.000266   0.000305
    11  H    0.000000  -0.000003   0.000000   0.000053   0.000012  -0.000613
    12  H   -0.000001  -0.000007   0.000001   0.000137  -0.001856  -0.000023
    13  Cu   0.000251  -0.000505   0.000179   0.001450   0.006736  -0.014787
    14  Cl   0.000056  -0.000116   0.000018   0.002583  -0.014183  -0.026618
    15  O   -0.000023   0.000013   0.000005  -0.000166  -0.000114   0.001476
    16  O   -0.000011   0.000008   0.000038  -0.000015  -0.000577   0.001190
    17  H    0.000002  -0.000002  -0.000027  -0.000009   0.000230  -0.000222
    18  H    0.000002  -0.000002  -0.000013   0.000078  -0.000091  -0.000289
    19  H    0.000003  -0.000002  -0.000004   0.000004   0.000348  -0.000230
    20  H    0.000005  -0.000007  -0.000003   0.000095  -0.000044  -0.000445
    21  N   -0.000022   0.000065   0.000561   0.000455   0.000229   0.000417
    22  C   -0.000186  -0.000030   0.001020   0.003287  -0.005111   0.001151
    23  O    0.000000   0.000021  -0.000200  -0.002670   0.007184   0.002170
    24  O    0.000174  -0.000002  -0.000007   0.000168  -0.000131   0.000011
    25  H   -0.000153   0.000005  -0.000004   0.000013  -0.000046   0.000014
    26  H    0.000005   0.000054  -0.000051  -0.000408   0.000486   0.000039
    27  H   -0.000004  -0.000051  -0.000147   0.000132  -0.000102  -0.000026
    28  H    0.000013  -0.000408   0.000132   0.001959  -0.005496  -0.001301
    29  C   -0.000046   0.000486  -0.000102  -0.005496   0.013182   0.020121
    30  N    0.000014   0.000039  -0.000026  -0.001301   0.020121   0.124032
    31  O   -0.000026   0.000120   0.000174   0.000566  -0.010400  -0.010142
    32  O   -0.000001  -0.000026   0.000021   0.000651  -0.004839  -0.000756
    33  H   -0.000002   0.000020  -0.000003  -0.000154   0.001719   0.000740
    34  H    0.000002  -0.000002  -0.000004   0.000013   0.000836  -0.002080
    35  H    0.000000  -0.000013   0.000000   0.000294  -0.003076  -0.003287
              31         32         33         34         35
     1  C   -0.000330  -0.000031   0.000001   0.000008  -0.000015
     2  C    0.003754  -0.000144   0.000186  -0.000092  -0.000221
     3  H    0.000018  -0.000001   0.000000   0.000000  -0.000001
     4  H    0.000004   0.000000   0.000000   0.000000   0.000000
     5  H    0.000003   0.000003   0.000001   0.000000   0.000004
     6  H    0.000181   0.000027  -0.000007  -0.000008   0.000010
     7  C   -0.000953  -0.001114   0.000554  -0.000183  -0.001135
     8  C    0.007481   0.002393  -0.000818   0.000226   0.003952
     9  H    0.000224   0.000143  -0.000138  -0.000029   0.000155
    10  H   -0.000074  -0.000053  -0.000004   0.000064  -0.000209
    11  H    0.000151   0.000391  -0.000314  -0.000080   0.000239
    12  H    0.000203   0.000134  -0.000275   0.000149   0.000068
    13  Cu  -0.011058   0.001896   0.000229   0.001098  -0.002160
    14  Cl   0.006100   0.000219  -0.000130  -0.000617   0.003757
    15  O   -0.000960  -0.000071  -0.000021  -0.000052  -0.000073
    16  O   -0.000887  -0.000049  -0.000022  -0.000002   0.000033
    17  H    0.000249   0.000013   0.000002  -0.000039  -0.000045
    18  H    0.000357   0.000021  -0.000012  -0.000011   0.000021
    19  H    0.000230   0.000013   0.000003  -0.000055   0.000007
    20  H    0.000474   0.000043  -0.000012  -0.000035   0.000007
    21  N   -0.001609  -0.000234  -0.000043   0.000034  -0.000049
    22  C   -0.004097  -0.000084  -0.000172   0.000120  -0.000007
    23  O   -0.001728  -0.000014   0.000059  -0.000048  -0.000456
    24  O   -0.000044   0.000000  -0.000001   0.000004   0.000002
    25  H   -0.000026  -0.000001  -0.000002   0.000002   0.000000
    26  H    0.000120  -0.000026   0.000020  -0.000002  -0.000013
    27  H    0.000174   0.000021  -0.000003  -0.000004   0.000000
    28  H    0.000566   0.000651  -0.000154   0.000013   0.000294
    29  C   -0.010400  -0.004839   0.001719   0.000836  -0.003076
    30  N   -0.010142  -0.000756   0.000740  -0.002080  -0.003287
    31  O    0.053224  -0.000404  -0.000215   0.000326   0.000832
    32  O   -0.000404   0.002514  -0.001243   0.000007   0.000131
    33  H   -0.000215  -0.001243   0.000926   0.000048  -0.000183
    34  H    0.000326   0.000007   0.000048  -0.003223   0.000215
    35  H    0.000832   0.000131  -0.000183   0.000215  -0.001833
 Mulliken charges and spin densities:
               1          2
     1  C   -0.553953  -0.000267
     2  C   -0.190357   0.001192
     3  H    0.211732   0.000023
     4  H    0.174569   0.000006
     5  H    0.221004   0.000015
     6  H    0.329848   0.000148
     7  C   -0.603816   0.000227
     8  C   -0.487447  -0.000801
     9  H    0.210636  -0.000013
    10  H    0.209086   0.000037
    11  H    0.163268   0.001068
    12  H    0.317877  -0.000100
    13  Cu  -0.054523   0.813514
    14  Cl  -0.815342   0.074264
    15  O   -0.457847   0.000545
    16  O   -0.472292   0.000907
    17  H    0.310484  -0.000518
    18  H    0.336824  -0.000215
    19  H    0.301987  -0.000541
    20  H    0.326323  -0.000253
    21  N   -0.347649  -0.000158
    22  C    0.165668   0.000698
    23  O   -0.053634   0.009474
    24  O   -0.109697  -0.000307
    25  H    0.323994  -0.000045
    26  H    0.371248   0.000002
    27  H    0.373815   0.000029
    28  H    0.584068  -0.000605
    29  C    0.567099   0.003907
    30  N    0.026347   0.072193
    31  O   -0.221641   0.031745
    32  O   -0.108107  -0.000443
    33  H    0.328555   0.000718
    34  H    0.333705  -0.003412
    35  H    0.288165  -0.003035
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.053353  -0.000222
     2  C    0.139491   0.001339
     7  C   -0.020825   0.001319
     8  C   -0.169570  -0.000902
    13  Cu  -0.054523   0.813514
    14  Cl  -0.815342   0.074264
    15  O    0.170464  -0.000248
    16  O    0.175016   0.000174
    21  N    0.981481  -0.000732
    22  C    0.165668   0.000698
    23  O   -0.053634   0.009474
    24  O    0.214298  -0.000352
    29  C    0.567099   0.003907
    30  N    0.648217   0.065746
    31  O   -0.221641   0.031745
    32  O    0.220447   0.000275
 APT charges:
               1
     1  C   -1.774424
     2  C   -0.667858
     3  H    0.715762
     4  H    0.755545
     5  H    0.313603
     6  H    0.623734
     7  C   -1.748664
     8  C   -0.790878
     9  H    0.308633
    10  H    0.657756
    11  H    0.708160
    12  H    0.611830
    13  Cu  -0.106298
    14  Cl  -0.387827
    15  O   -1.199398
    16  O   -1.144783
    17  H    0.752763
    18  H    0.551205
    19  H    0.769502
    20  H    0.589162
    21  N   -0.593869
    22  C    0.567021
    23  O   -0.673542
    24  O   -0.638883
    25  H    1.156098
    26  H    0.929565
    27  H    0.536339
    28  H    0.147000
    29  C    0.760498
    30  N   -0.999982
    31  O   -0.658752
    32  O   -0.550843
    33  H    1.085408
    34  H    0.779058
    35  H    0.617358
 Sum of APT charges =   2.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.010486
     2  C   -0.044124
     7  C   -0.074114
     8  C   -0.179049
    13  Cu  -0.106298
    14  Cl  -0.387827
    15  O    0.159266
    16  O    0.159186
    21  N    1.019035
    22  C    0.567021
    23  O   -0.673542
    24  O    0.517215
    29  C    0.760498
    30  N    0.396434
    31  O   -0.658752
    32  O    0.534566
 Electronic spatial extent (au):  <R**2>=           5159.9228
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -6.5284    Y=            -19.2581    Z=             -0.9149  Tot=             20.3551
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              1.1269   YY=            -93.9041   ZZ=            -75.9325
   XY=              8.8383   XZ=             -0.9371   YZ=             -3.7078
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             57.3635   YY=            -37.6675   ZZ=            -19.6960
   XY=              8.8383   XZ=             -0.9371   YZ=             -3.7078
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -109.3785  YYY=           -162.1125  ZZZ=              1.3150  XYY=            -14.1426
  XXY=           -116.9689  XXZ=            -23.4621  XZZ=            -15.0292  YZZ=              7.4277
  YYZ=             -7.2444  XYZ=             16.7987
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2108.0921 YYYY=          -1903.7043 ZZZZ=           -361.6974 XXXY=             13.4731
 XXXZ=             62.4820 YYYX=              2.6368 YYYZ=            -19.1202 ZZZX=             -5.5561
 ZZZY=            -16.8447 XXYY=           -632.4728 XXZZ=           -667.1490 YYZZ=           -362.0904
 XXYZ=             -4.3021 YYXZ=            -42.2731 ZZXY=              6.4436
 N-N= 1.974390432475D+03 E-N=-1.080218125563D+04  KE= 2.896877892899D+03
  Exact polarizability:   0.000   0.000   0.000   0.000   0.000   0.000
 Approx polarizability: 156.987  -5.002 158.352   2.482   1.601 131.198
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00006      -0.06970      -0.02487      -0.02325
     2  C(13)              0.00041       0.45629       0.16282       0.15220
     3  H(1)               0.00001       0.04492       0.01603       0.01498
     4  H(1)               0.00000      -0.00207      -0.00074      -0.00069
     5  H(1)               0.00001       0.02312       0.00825       0.00771
     6  H(1)               0.00004       0.16649       0.05941       0.05554
     7  C(13)              0.00144       1.61860       0.57756       0.53991
     8  C(13)             -0.00242      -2.71836      -0.96998      -0.90675
     9  H(1)              -0.00004      -0.16261      -0.05802      -0.05424
    10  H(1)               0.00018       0.80580       0.28753       0.26879
    11  H(1)               0.00051       2.28668       0.81594       0.76275
    12  H(1)              -0.00003      -0.14339      -0.05116      -0.04783
    13  Cu(63)            -0.27776    -329.45983    -117.55946    -109.89597
    14  Cl(35)             0.04151      18.20065       6.49445       6.07108
    15  O(17)             -0.00438       2.65448       0.94719       0.88544
    16  O(17)             -0.00456       2.76503       0.98663       0.92231
    17  H(1)              -0.00002      -0.11120      -0.03968      -0.03709
    18  H(1)              -0.00006      -0.25494      -0.09097      -0.08504
    19  H(1)              -0.00004      -0.15723      -0.05610      -0.05245
    20  H(1)              -0.00006      -0.28801      -0.10277      -0.09607
    21  N(14)             -0.00025      -0.08126      -0.02899      -0.02710
    22  C(13)              0.00459       5.16146       1.84174       1.72168
    23  O(17)              0.06176     -37.44037     -13.35966     -12.48876
    24  O(17)             -0.00071       0.43219       0.15422       0.14416
    25  H(1)               0.00001       0.05439       0.01941       0.01814
    26  H(1)               0.00000      -0.01293      -0.00461      -0.00431
    27  H(1)               0.00000       0.00573       0.00204       0.00191
    28  H(1)               0.00001       0.02816       0.01005       0.00939
    29  C(13)             -0.00230      -2.59056      -0.92438      -0.86412
    30  N(14)              0.07637      24.67543       8.80481       8.23084
    31  O(17)              0.05341     -32.37938     -11.55377     -10.80060
    32  O(17)              0.00425      -2.57687      -0.91949      -0.85955
    33  H(1)               0.00037       1.64873       0.58831       0.54996
    34  H(1)              -0.00151      -6.76822      -2.41507      -2.25763
    35  H(1)              -0.00145      -6.47058      -2.30886      -2.15835
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.001218     -0.000386     -0.000832
     2   Atom        0.002044      0.000471     -0.002515
     3   Atom        0.000689     -0.000097     -0.000592
     4   Atom        0.001165     -0.000496     -0.000669
     5   Atom        0.001194     -0.000531     -0.000663
     6   Atom        0.001378     -0.000374     -0.001004
     7   Atom        0.002168      0.000910     -0.003079
     8   Atom        0.002767      0.005358     -0.008125
     9   Atom        0.001164     -0.000164     -0.001000
    10   Atom        0.003064     -0.001157     -0.001907
    11   Atom        0.000858      0.000329     -0.001188
    12   Atom        0.002331     -0.001382     -0.000949
    13   Atom        1.817981      2.339184     -4.157165
    14   Atom       -0.211195      0.425135     -0.213940
    15   Atom       -0.009594     -0.008797      0.018391
    16   Atom       -0.008784     -0.007400      0.016185
    17   Atom       -0.005166     -0.004999      0.010165
    18   Atom       -0.004463     -0.003149      0.007612
    19   Atom       -0.005416     -0.004105      0.009521
    20   Atom       -0.004580     -0.004236      0.008816
    21   Atom        0.001048      0.001394     -0.002442
    22   Atom        0.012161     -0.006153     -0.006008
    23   Atom        0.046691     -0.015417     -0.031274
    24   Atom        0.004224     -0.001062     -0.003163
    25   Atom        0.002295     -0.001156     -0.001138
    26   Atom        0.000147      0.001227     -0.001374
    27   Atom        0.000491      0.000915     -0.001406
    28   Atom        0.000386      0.004589     -0.004975
    29   Atom        0.004926      0.008604     -0.013530
    30   Atom        0.169956     -0.083725     -0.086230
    31   Atom       -0.093555      0.169021     -0.075466
    32   Atom        0.000983      0.006160     -0.007142
    33   Atom       -0.000363      0.001906     -0.001544
    34   Atom        0.015239     -0.004809     -0.010430
    35   Atom        0.009587     -0.013964      0.004378
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000949     -0.000208     -0.000100
     2   Atom        0.002966      0.000458      0.000524
     3   Atom        0.000795     -0.000122     -0.000074
     4   Atom        0.000529     -0.000018      0.000004
     5   Atom        0.000812     -0.000674     -0.000268
     6   Atom        0.001714      0.001013      0.000635
     7   Atom       -0.004288      0.001228     -0.001414
     8   Atom       -0.006633     -0.001730      0.002416
     9   Atom       -0.002320      0.001501     -0.001258
    10   Atom       -0.001369      0.000395     -0.000077
    11   Atom       -0.001814     -0.000043      0.000212
    12   Atom       -0.003779     -0.003896      0.002944
    13   Atom       -0.034770      0.151366      0.498478
    14   Atom       -0.069003     -0.003672      0.033765
    15   Atom       -0.000353     -0.000109      0.000296
    16   Atom       -0.000115     -0.000760     -0.003643
    17   Atom       -0.000197     -0.001598      0.002059
    18   Atom        0.000668     -0.002056     -0.004584
    19   Atom       -0.000430      0.001509     -0.004433
    20   Atom        0.000332      0.001876      0.002834
    21   Atom        0.003219     -0.000292     -0.000340
    22   Atom        0.004411      0.007800      0.001881
    23   Atom        0.037296     -0.002568      0.001658
    24   Atom       -0.000433      0.001836      0.001106
    25   Atom       -0.000107      0.000607     -0.000034
    26   Atom        0.001861     -0.000007     -0.000005
    27   Atom        0.002584     -0.001275     -0.001380
    28   Atom        0.006067     -0.000081      0.000051
    29   Atom       -0.004815     -0.002715      0.002595
    30   Atom       -0.041581      0.032750     -0.005980
    31   Atom        0.000845      0.001875      0.028286
    32   Atom       -0.005093     -0.001667      0.002717
    33   Atom       -0.001721     -0.000271      0.000571
    34   Atom        0.008414     -0.006355     -0.005853
    35   Atom       -0.001683      0.013354      0.000998
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0009    -0.115    -0.041    -0.038  0.0300  0.1509  0.9881
     1 C(13)  Bbb    -0.0008    -0.111    -0.040    -0.037 -0.4282  0.8952 -0.1237
              Bcc     0.0017     0.225     0.080     0.075  0.9032  0.4194 -0.0915
 
              Baa    -0.0026    -0.350    -0.125    -0.117  0.0256 -0.1918  0.9811
     2 C(13)  Bbb    -0.0018    -0.240    -0.086    -0.080 -0.6158  0.7700  0.1666
              Bcc     0.0044     0.590     0.210     0.197  0.7874  0.6085  0.0984
 
              Baa    -0.0006    -0.322    -0.115    -0.107  0.1494 -0.0918  0.9845
     3 H(1)   Bbb    -0.0006    -0.315    -0.113    -0.105 -0.5105  0.8455  0.1564
              Bcc     0.0012     0.637     0.227     0.213  0.8468  0.5260 -0.0794
 
              Baa    -0.0007    -0.359    -0.128    -0.120  0.1083 -0.3448  0.9324
     4 H(1)   Bbb    -0.0006    -0.345    -0.123    -0.115 -0.2582  0.8960  0.3613
              Bcc     0.0013     0.704     0.251     0.235  0.9600  0.2799 -0.0080
 
              Baa    -0.0009    -0.471    -0.168    -0.157  0.2562  0.1388  0.9566
     5 H(1)   Bbb    -0.0009    -0.455    -0.162    -0.152 -0.3779  0.9253 -0.0331
              Bcc     0.0017     0.926     0.330     0.309  0.8897  0.3530 -0.2895
 
              Baa    -0.0014    -0.761    -0.271    -0.254 -0.4418  0.8644 -0.2400
     6 H(1)   Bbb    -0.0014    -0.735    -0.262    -0.245 -0.3787  0.0628  0.9234
              Bcc     0.0028     1.496     0.534     0.499  0.8133  0.4988  0.2996
 
              Baa    -0.0035    -0.475    -0.169    -0.158  0.0790  0.3703  0.9255
     7 C(13)  Bbb    -0.0027    -0.363    -0.129    -0.121  0.6698  0.6679 -0.3244
              Bcc     0.0062     0.838     0.299     0.279  0.7383 -0.6455  0.1952
 
              Baa    -0.0086    -1.152    -0.411    -0.384  0.0699 -0.1380  0.9880
     8 C(13)  Bbb    -0.0027    -0.361    -0.129    -0.120  0.7761  0.6298  0.0330
              Bcc     0.0113     1.513     0.540     0.505 -0.6268  0.7644  0.1511
 
              Baa    -0.0020    -1.050    -0.375    -0.350  0.3700  0.8024  0.4683
     9 H(1)   Bbb    -0.0018    -0.936    -0.334    -0.312 -0.5701 -0.2020  0.7964
              Bcc     0.0037     1.986     0.709     0.663  0.7336 -0.5616  0.3826
 
              Baa    -0.0019    -1.035    -0.369    -0.345 -0.0989 -0.0754  0.9922
    10 H(1)   Bbb    -0.0016    -0.831    -0.297    -0.277  0.2747  0.9563  0.1000
              Bcc     0.0035     1.867     0.666     0.623  0.9564 -0.2824  0.0738
 
              Baa    -0.0014    -0.721    -0.257    -0.241 -0.4764 -0.5959  0.6465
    11 H(1)   Bbb    -0.0011    -0.578    -0.206    -0.193  0.4515  0.4652  0.7615
              Bcc     0.0024     1.299     0.464     0.433  0.7544 -0.6546 -0.0474
 
              Baa    -0.0041    -2.202    -0.786    -0.734  0.0780  0.7772 -0.6244
    12 H(1)   Bbb    -0.0034    -1.796    -0.641    -0.599  0.6847  0.4135  0.6002
              Bcc     0.0075     3.998     1.426     1.333  0.7246 -0.4744 -0.4999
 
              Baa    -4.1991  -594.517  -212.139  -198.310 -0.0255 -0.0761  0.9968
    13 Cu(63) Bbb     1.8209   257.811    91.993    85.997  0.9988  0.0395  0.0286
              Bcc     2.3782   336.706   120.145   112.313 -0.0416  0.9963  0.0750
 
              Baa    -0.2186   -11.441    -4.082    -3.816  0.9942  0.1056  0.0183
    14 Cl(35) Bbb    -0.2157   -11.290    -4.029    -3.766 -0.0127 -0.0540  0.9985
              Bcc     0.4343    22.731     8.111     7.582 -0.1064  0.9929  0.0523
 
              Baa    -0.0097     0.704     0.251     0.235  0.9351  0.3544 -0.0001
    15 O(17)  Bbb    -0.0087     0.627     0.224     0.209 -0.3544  0.9350 -0.0116
              Bcc     0.0184    -1.331    -0.475    -0.444 -0.0040  0.0109  0.9999
 
              Baa    -0.0089     0.641     0.229     0.214  0.9700  0.2346  0.0636
    16 O(17)  Bbb    -0.0079     0.571     0.204     0.191 -0.2413  0.9606  0.1377
              Bcc     0.0168    -1.212    -0.433    -0.404 -0.0287 -0.1489  0.9884
 
              Baa    -0.0053    -2.846    -1.016    -0.949  0.9640 -0.2317  0.1302
    17 H(1)   Bbb    -0.0053    -2.811    -1.003    -0.938  0.2455  0.9639 -0.1032
              Bcc     0.0106     5.658     2.019     1.887 -0.1016  0.1314  0.9861
 
              Baa    -0.0049    -2.615    -0.933    -0.872  0.6056  0.7099  0.3595
    18 H(1)   Bbb    -0.0047    -2.524    -0.901    -0.842  0.7812 -0.6164 -0.0988
              Bcc     0.0096     5.139     1.834     1.714 -0.1515 -0.3407  0.9279
 
              Baa    -0.0056    -2.971    -1.060    -0.991  0.9891 -0.0811 -0.1228
    19 H(1)   Bbb    -0.0054    -2.891    -1.032    -0.964  0.1122  0.9557  0.2723
              Bcc     0.0110     5.862     2.092     1.955  0.0952 -0.2831  0.9544
 
              Baa    -0.0049    -2.607    -0.930    -0.870  0.7311  0.6414 -0.2328
    20 H(1)   Bbb    -0.0048    -2.547    -0.909    -0.850 -0.6693  0.7404 -0.0620
              Bcc     0.0097     5.154     1.839     1.719  0.1326  0.2011  0.9706
 
              Baa    -0.0025    -0.095    -0.034    -0.032  0.0102  0.0792  0.9968
    21 N(14)  Bbb    -0.0020    -0.077    -0.028    -0.026  0.7273 -0.6847  0.0469
              Bcc     0.0045     0.173     0.062     0.058  0.6863  0.7245 -0.0646
 
              Baa    -0.0089    -1.198    -0.427    -0.400 -0.3208 -0.1264  0.9387
    22 C(13)  Bbb    -0.0072    -0.960    -0.343    -0.320 -0.2408  0.9694  0.0482
              Bcc     0.0161     2.158     0.770     0.720  0.9160  0.2106  0.3414
 
              Baa    -0.0348     2.519     0.899     0.840 -0.3501  0.7242 -0.5941
    23 O(17)  Bbb    -0.0294     2.126     0.759     0.709 -0.2395  0.5440  0.8042
              Bcc     0.0642    -4.645    -1.658    -1.549  0.9056  0.4239 -0.0170
 
              Baa    -0.0041     0.293     0.105     0.098 -0.2197 -0.3658  0.9044
    24 O(17)  Bbb    -0.0006     0.044     0.016     0.015 -0.0546  0.9302  0.3630
              Bcc     0.0047    -0.337    -0.120    -0.112  0.9740 -0.0304  0.2244
 
              Baa    -0.0012    -0.664    -0.237    -0.222 -0.1607  0.1827  0.9700
    25 H(1)   Bbb    -0.0012    -0.617    -0.220    -0.206  0.0611  0.9827 -0.1749
              Bcc     0.0024     1.282     0.457     0.427  0.9851 -0.0312  0.1691
 
              Baa    -0.0014    -0.733    -0.262    -0.244  0.0175 -0.0108  0.9998
    26 H(1)   Bbb    -0.0013    -0.667    -0.238    -0.223  0.7994 -0.6004 -0.0205
              Bcc     0.0026     1.400     0.500     0.467  0.6005  0.7996 -0.0019
 
              Baa    -0.0021    -1.101    -0.393    -0.367  0.2334  0.2347  0.9436
    27 H(1)   Bbb    -0.0019    -1.009    -0.360    -0.336  0.7325 -0.6807 -0.0119
              Bcc     0.0040     2.110     0.753     0.704  0.6395  0.6940 -0.3308
 
              Baa    -0.0050    -2.659    -0.949    -0.887  0.0742 -0.0524  0.9959
    28 H(1)   Bbb    -0.0039    -2.094    -0.747    -0.698  0.8113 -0.5776 -0.0908
              Bcc     0.0089     4.753     1.696     1.585  0.5799  0.8147 -0.0004
 
              Baa    -0.0141    -1.890    -0.675    -0.631  0.1190 -0.0879  0.9890
    29 C(13)  Bbb     0.0016     0.221     0.079     0.074  0.8133  0.5800 -0.0463
              Bcc     0.0124     1.669     0.596     0.557 -0.5696  0.8098  0.1405
 
              Baa    -0.0911    -3.514    -1.254    -1.172  0.0245  0.7090  0.7047
    30 N(14)  Bbb    -0.0896    -3.457    -1.234    -1.153 -0.1983 -0.6875  0.6986
              Bcc     0.1807     6.971     2.487     2.325  0.9798 -0.1569  0.1237
 
              Baa    -0.0938     6.785     2.421     2.263  0.9932  0.0093 -0.1162
    31 O(17)  Bbb    -0.0785     5.679     2.027     1.894  0.1165 -0.1132  0.9867
              Bcc     0.1723   -12.464    -4.448    -4.158  0.0040  0.9935  0.1135
 
              Baa    -0.0077     0.560     0.200     0.187  0.0963 -0.1569  0.9829
    32 O(17)  Bbb    -0.0021     0.155     0.055     0.052  0.8524  0.5229  0.0000
              Bcc     0.0099    -0.715    -0.255    -0.238 -0.5140  0.8378  0.1840
 
              Baa    -0.0016    -0.873    -0.311    -0.291 -0.0152 -0.1663  0.9860
    33 H(1)   Bbb    -0.0013    -0.686    -0.245    -0.229  0.8833  0.4598  0.0912
              Bcc     0.0029     1.559     0.556     0.520 -0.4685  0.8723  0.1399
 
              Baa    -0.0142    -7.550    -2.694    -2.518  0.0429  0.5024  0.8636
    34 H(1)   Bbb    -0.0062    -3.330    -1.188    -1.111 -0.4371  0.7867 -0.4359
              Bcc     0.0204    10.880     3.882     3.629  0.8984  0.3588 -0.2534
 
              Baa    -0.0144    -7.690    -2.744    -2.565  0.1605  0.9730 -0.1657
    35 H(1)   Bbb    -0.0062    -3.302    -1.178    -1.101 -0.6144  0.2299  0.7548
              Bcc     0.0206    10.992     3.922     3.666  0.7725 -0.0193  0.6347
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Tue Mar 23 16:00:28 2021, MaxMem=   805306368 cpu:         5.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Tue Mar 23 16:01:19 2021, MaxMem=   805306368 cpu:       203.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar 23 16:01:19 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100147 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100147 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar 23 16:26:41 2021, MaxMem=   805306368 cpu:      6083.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.56848233D+00-7.57671017D+00-3.59937561D-01
 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00
                 0.00000000D+00 0.00000000D+00 0.00000000D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000161165   -0.000441663    0.000414989
      2        6           0.000187121    0.000477278    0.000405140
      3        1          -0.000304367    0.000381596   -0.000131239
      4        1           0.000073414    0.000008893    0.000039400
      5        1           0.000058303    0.000108361    0.000180539
      6        1          -0.000045287   -0.000206204   -0.000461253
      7        6           0.000574356   -0.000012455    0.000013712
      8        6          -0.000570012    0.000590945    0.000258611
      9        1          -0.000200030    0.000082216    0.000377855
     10        1          -0.000012561    0.000027836   -0.000005951
     11        1           0.000561266    0.000645589   -0.000198523
     12        1           0.000232848    0.000120721   -0.001074733
     13       29          -0.000074913   -0.000036377   -0.000082710
     14       17          -0.000005561    0.000077930   -0.000225125
     15        8           0.000748781   -0.000591201    0.000695971
     16        8          -0.000494324    0.000325079    0.000452459
     17        1           0.000002573    0.000306467   -0.000180042
     18        1           0.000287282   -0.000649137   -0.000198927
     19        1          -0.000415601   -0.000835514   -0.000264076
     20        1          -0.000178345    0.001283887   -0.000674675
     21        7          -0.000082640   -0.001006213   -0.000168292
     22        6           0.001319886    0.000280180   -0.000353250
     23        8           0.000047101    0.000173939   -0.000092458
     24        8          -0.000943399   -0.001812034    0.000282146
     25        1          -0.000540094    0.000033367   -0.000615072
     26        1          -0.000229801    0.001576788   -0.000909734
     27        1           0.000049229    0.000413080    0.001847171
     28        1           0.000331883   -0.000261662   -0.000053851
     29        6           0.000707387    0.000006278    0.000099411
     30        7          -0.000742111   -0.000418873   -0.000187319
     31        8          -0.001053566   -0.000720424   -0.000000013
     32        8           0.000060592    0.000308239    0.000142693
     33        1           0.000510312    0.000260400   -0.000062349
     34        1           0.000025368   -0.000291355   -0.000002679
     35        1          -0.000046252   -0.000205956    0.000732174
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001847171 RMS     0.000530226
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Mar 23 16:26:41 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002320196 RMS     0.000413602
 Search for a local minimum.
 Step number   1 out of a maximum of  210
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .41360D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.00356  -0.00001   0.00026   0.00070   0.00078
     Eigenvalues ---    0.00097   0.00109   0.00131   0.00209   0.00290
     Eigenvalues ---    0.00305   0.00405   0.00763   0.00808   0.00970
     Eigenvalues ---    0.01079   0.01221   0.01317   0.01447   0.01784
     Eigenvalues ---    0.01985   0.02156   0.02416   0.02554   0.02945
     Eigenvalues ---    0.03136   0.03152   0.03295   0.03419   0.03772
     Eigenvalues ---    0.03985   0.04380   0.04483   0.04629   0.04697
     Eigenvalues ---    0.04706   0.04807   0.04856   0.05004   0.05069
     Eigenvalues ---    0.05284   0.05541   0.05764   0.05944   0.06128
     Eigenvalues ---    0.07468   0.07785   0.09098   0.09475   0.09657
     Eigenvalues ---    0.10440   0.11975   0.12941   0.13153   0.13703
     Eigenvalues ---    0.13786   0.14497   0.15386   0.16139   0.16645
     Eigenvalues ---    0.16991   0.17327   0.17652   0.17752   0.19510
     Eigenvalues ---    0.21155   0.22284   0.24007   0.25067   0.29664
     Eigenvalues ---    0.30029   0.31508   0.32348   0.33616   0.34789
     Eigenvalues ---    0.35354   0.35518   0.35698   0.35784   0.35971
     Eigenvalues ---    0.36530   0.36580   0.36700   0.41097   0.45143
     Eigenvalues ---    0.45641   0.46469   0.46535   0.47890   0.50553
     Eigenvalues ---    0.55464   0.55681   0.56724   0.57054   0.57322
     Eigenvalues ---    0.57741   0.62908   0.80785   0.96788
 Eigenvalue     1 is  -3.56D-03 should be greater than     0.000000 Eigenvector:
                          A53       D12       D11       D15       D10
   1                   -0.43356  -0.26296  -0.25364  -0.23817  -0.23211
                          D14       D19       D13       D18       D17
   1                   -0.22885   0.21298  -0.20732  -0.20668  -0.19736
 Eigenvalue     2 is  -8.94D-06 should be greater than     0.000000 Eigenvector:
                          D60       D58       D52       D54       D56
   1                   -0.25362  -0.25167  -0.23498  -0.23038  -0.22697
                          D50       D59       D57       D51       D53
   1                   -0.22482  -0.19313  -0.19117  -0.17670  -0.17210
 RFO step:  Lambda=-3.80922626D-03 EMin=-3.55991493D-03
 I=     1 Eig=   -3.56D-03 Dot1=  7.05D-05
 I=     1 Stepn=  7.50D-02 RXN=   7.50D-02 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  7.05D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  7.50D-02 in eigenvector direction(s).  Step.Grad= -1.56D-05.
 Linear search not attempted -- first point.
 Maximum step size (   0.030) exceeded in Quadratic search.
    -- Step size not scaled.
 Iteration  1 RMS(Cart)=  0.02711104 RMS(Int)=  0.00024958
 Iteration  2 RMS(Cart)=  0.00054388 RMS(Int)=  0.00000147
 Iteration  3 RMS(Cart)=  0.00000005 RMS(Int)=  0.00000147
 ITry= 1 IFail=0 DXMaxC= 1.42D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87235  -0.00025   0.00000  -0.00076  -0.00076   2.87159
    R2        2.04830  -0.00046   0.00000  -0.00006  -0.00006   2.04824
    R3        2.04610   0.00008   0.00000   0.00000   0.00000   2.04609
    R4        2.04861  -0.00013   0.00000  -0.00056  -0.00056   2.04804
    R5        2.05308  -0.00040   0.00000   0.00018   0.00018   2.05325
    R6        2.81839  -0.00074   0.00000  -0.00033  -0.00033   2.81806
    R7        2.87314  -0.00096   0.00000   0.00044   0.00044   2.87359
    R8        2.88073  -0.00108   0.00000  -0.00021  -0.00021   2.88052
    R9        2.05087  -0.00042   0.00000  -0.00012  -0.00012   2.05075
   R10        2.04643   0.00002   0.00000   0.00000   0.00000   2.04643
   R11        2.05234  -0.00081   0.00000  -0.00007  -0.00007   2.05227
   R12        2.05793  -0.00109   0.00000   0.00004   0.00004   2.05797
   R13        2.86171   0.00029   0.00000  -0.00033  -0.00033   2.86138
   R14        2.77697  -0.00129   0.00000  -0.00009  -0.00009   2.77689
   R15        4.27349   0.00009   0.00000  -0.00011  -0.00011   4.27338
   R16        4.33542  -0.00021   0.00000   0.00228   0.00228   4.33770
   R17        4.39960  -0.00010   0.00000  -0.00609  -0.00609   4.39351
   R18        3.94788   0.00012   0.00000   0.00054   0.00054   3.94842
   R19        3.86834   0.00004   0.00000  -0.00049  -0.00049   3.86785
   R20        3.88568  -0.00020   0.00000   0.00177   0.00177   3.88745
   R21        1.80470  -0.00096   0.00000   0.00001   0.00001   1.80471
   R22        1.80529  -0.00136   0.00000   0.00002   0.00002   1.80531
   R23        1.80273   0.00035   0.00000  -0.00002  -0.00002   1.80272
   R24        1.80174   0.00071   0.00000   0.00002   0.00002   1.80177
   R25        1.91978  -0.00180   0.00000  -0.00007  -0.00007   1.91971
   R26        1.92317  -0.00183   0.00000   0.00039   0.00039   1.92356
   R27        1.93767  -0.00039   0.00000   0.00031   0.00031   1.93797
   R28        2.26924   0.00022   0.00000   0.00047   0.00047   2.26971
   R29        2.46171  -0.00232   0.00000  -0.00030  -0.00030   2.46141
   R30        1.81010  -0.00066   0.00000   0.00005   0.00005   1.81016
   R31        2.30516  -0.00144   0.00000   0.00013   0.00013   2.30528
   R32        2.44658  -0.00060   0.00000  -0.00019  -0.00019   2.44639
   R33        1.90438  -0.00022   0.00000   0.00005   0.00005   1.90442
   R34        1.91066  -0.00073   0.00000   0.00002   0.00002   1.91068
   R35        1.81131  -0.00057   0.00000   0.00003   0.00003   1.81135
    A1        1.91172  -0.00012   0.00000   0.00005   0.00005   1.91176
    A2        1.93367   0.00005   0.00000  -0.00127  -0.00127   1.93240
    A3        1.94602  -0.00002   0.00000   0.00143   0.00143   1.94744
    A4        1.86516   0.00009   0.00000  -0.00055  -0.00055   1.86461
    A5        1.90649   0.00004   0.00000   0.00005   0.00005   1.90654
    A6        1.89884  -0.00005   0.00000   0.00023   0.00023   1.89906
    A7        1.92587  -0.00039   0.00000  -0.00277  -0.00277   1.92310
    A8        1.92485   0.00075   0.00000   0.00247   0.00246   1.92731
    A9        2.00562   0.00002   0.00000   0.00263   0.00263   2.00825
   A10        1.86003  -0.00007   0.00000   0.00017   0.00017   1.86020
   A11        1.85626   0.00055   0.00000  -0.00168  -0.00168   1.85458
   A12        1.88446  -0.00090   0.00000  -0.00110  -0.00110   1.88336
   A13        1.93815   0.00021   0.00000  -0.00026  -0.00026   1.93790
   A14        1.89871   0.00005   0.00000   0.00000   0.00000   1.89871
   A15        1.95907  -0.00046   0.00000   0.00028   0.00028   1.95934
   A16        1.90015  -0.00008   0.00000   0.00003   0.00003   1.90018
   A17        1.89944   0.00008   0.00000  -0.00013  -0.00013   1.89931
   A18        1.86618   0.00019   0.00000   0.00009   0.00009   1.86627
   A19        1.91017   0.00018   0.00000   0.00025   0.00025   1.91041
   A20        1.98709   0.00000   0.00000   0.00004   0.00004   1.98712
   A21        1.97739  -0.00030   0.00000   0.00014   0.00014   1.97754
   A22        1.82444  -0.00008   0.00000  -0.00016  -0.00016   1.82428
   A23        1.88038  -0.00008   0.00000  -0.00051  -0.00051   1.87987
   A24        1.87548   0.00029   0.00000   0.00018   0.00018   1.87566
   A25        1.62804   0.00016   0.00000   0.00011   0.00011   1.62815
   A26        1.64758  -0.00008   0.00000   0.00228   0.00228   1.64987
   A27        1.73132   0.00013   0.00000   0.00045   0.00045   1.73178
   A28        1.72232  -0.00005   0.00000   0.00011   0.00010   1.72243
   A29        1.57769  -0.00030   0.00000   0.00074   0.00074   1.57843
   A30        1.63883   0.00026   0.00000  -0.00284  -0.00284   1.63599
   A31        1.49493  -0.00006   0.00000  -0.00131  -0.00132   1.49361
   A32        1.50818   0.00031   0.00000  -0.00305  -0.00305   1.50512
   A33        1.51699  -0.00030   0.00000   0.00436   0.00436   1.52134
   A34        1.51398  -0.00003   0.00000  -0.00100  -0.00100   1.51298
   A35        2.81581  -0.00008   0.00000   0.00005   0.00005   2.81586
   A36        1.44675  -0.00017   0.00000  -0.00007  -0.00007   1.44669
   A37        1.38471   0.00008   0.00000  -0.00041  -0.00041   1.38429
   A38        1.99479   0.00009   0.00000  -0.00041  -0.00041   1.99438
   A39        2.20586   0.00016   0.00000   0.00141   0.00141   2.20727
   A40        1.86155  -0.00022   0.00000  -0.00015  -0.00015   1.86140
   A41        1.99371   0.00002   0.00000   0.00111   0.00111   1.99481
   A42        2.15546  -0.00015   0.00000  -0.00562  -0.00562   2.14984
   A43        1.85455   0.00010   0.00000   0.00031   0.00030   1.85485
   A44        1.92261   0.00033   0.00000   0.00020   0.00020   1.92281
   A45        1.95188  -0.00052   0.00000   0.00126   0.00126   1.95315
   A46        1.97241   0.00018   0.00000  -0.00216  -0.00216   1.97025
   A47        1.86842   0.00004   0.00000   0.00053   0.00053   1.86895
   A48        1.88047  -0.00010   0.00000  -0.00078  -0.00078   1.87969
   A49        1.86331   0.00007   0.00000   0.00102   0.00102   1.86433
   A50        2.11109   0.00016   0.00000  -0.00092  -0.00092   2.11017
   A51        2.06953  -0.00033   0.00000   0.00090   0.00090   2.07043
   A52        2.10241   0.00017   0.00000   0.00000   0.00000   2.10240
   A53        2.87058  -0.00119   0.00000  -0.03252  -0.03252   2.83807
   A54        2.00076  -0.00038   0.00000   0.00016   0.00016   2.00092
   A55        2.10947   0.00013   0.00000  -0.00025  -0.00025   2.10921
   A56        2.09948   0.00048   0.00000   0.00003   0.00003   2.09951
   A57        2.07362  -0.00060   0.00000   0.00021   0.00021   2.07383
   A58        1.97002  -0.00035   0.00000  -0.00039  -0.00040   1.96962
   A59        1.92758   0.00002   0.00000  -0.00038  -0.00038   1.92720
   A60        1.92605   0.00000   0.00000   0.00024   0.00024   1.92629
   A61        1.94986   0.00020   0.00000  -0.00096  -0.00096   1.94889
   A62        1.82087   0.00021   0.00000   0.00163   0.00163   1.82250
   A63        1.86376  -0.00006   0.00000   0.00000   0.00000   1.86377
   A64        2.02342  -0.00016   0.00000  -0.00053  -0.00054   2.02288
   A65        1.98118  -0.00016   0.00000  -0.00005  -0.00005   1.98113
   A66        3.12296   0.00011   0.00000  -0.00120  -0.00120   3.12176
   A67        3.27562   0.00008   0.00000   0.00240   0.00240   3.27802
   A68        3.10533   0.00003   0.00000  -0.00035  -0.00035   3.10498
   A69        3.10672   0.00004   0.00000  -0.00191  -0.00191   3.10480
    D1        1.08164   0.00002   0.00000  -0.00397  -0.00397   1.07767
    D2       -0.96868  -0.00012   0.00000  -0.00400  -0.00400  -0.97267
    D3       -3.10325   0.00047   0.00000  -0.00641  -0.00641  -3.10966
    D4       -0.97165  -0.00005   0.00000  -0.00257  -0.00257  -0.97422
    D5       -3.02197  -0.00019   0.00000  -0.00260  -0.00259  -3.02457
    D6        1.12664   0.00040   0.00000  -0.00500  -0.00501   1.12163
    D7       -3.08925  -0.00001   0.00000  -0.00295  -0.00295  -3.09220
    D8        1.14362  -0.00015   0.00000  -0.00298  -0.00298   1.14064
    D9       -0.99096   0.00043   0.00000  -0.00539  -0.00539  -0.99635
   D10        1.29192  -0.00027   0.00000  -0.01741  -0.01741   1.27451
   D11       -0.78365  -0.00019   0.00000  -0.01902  -0.01902  -0.80267
   D12       -2.88692  -0.00003   0.00000  -0.01972  -0.01972  -2.90664
   D13       -0.79867  -0.00018   0.00000  -0.01555  -0.01555  -0.81422
   D14       -2.87424  -0.00011   0.00000  -0.01716  -0.01716  -2.89140
   D15        1.30567   0.00005   0.00000  -0.01786  -0.01786   1.28781
   D16       -2.78688  -0.00036   0.00000  -0.01319  -0.01319  -2.80007
   D17        1.42074  -0.00028   0.00000  -0.01480  -0.01480   1.40594
   D18       -0.68254  -0.00013   0.00000  -0.01550  -0.01550  -0.69804
   D19        2.27192   0.00029   0.00000   0.01597   0.01597   2.28789
   D20       -0.88840   0.00017   0.00000   0.01442   0.01442  -0.87398
   D21       -1.87501   0.00022   0.00000   0.01290   0.01290  -1.86211
   D22        1.24786   0.00010   0.00000   0.01135   0.01134   1.25920
   D23        0.11571  -0.00001   0.00000   0.01177   0.01177   0.12747
   D24       -3.04462  -0.00013   0.00000   0.01022   0.01022  -3.03440
   D25       -3.07620  -0.00006   0.00000  -0.00056  -0.00056  -3.07675
   D26       -1.04194  -0.00004   0.00000  -0.00057  -0.00057  -1.04251
   D27        1.10823   0.00011   0.00000  -0.00018  -0.00018   1.10805
   D28        1.11608  -0.00013   0.00000  -0.00044  -0.00044   1.11565
   D29       -3.13284  -0.00011   0.00000  -0.00045  -0.00045  -3.13329
   D30       -0.98268   0.00004   0.00000  -0.00006  -0.00006  -0.98274
   D31       -0.94556  -0.00012   0.00000  -0.00072  -0.00072  -0.94627
   D32        1.08870  -0.00011   0.00000  -0.00073  -0.00073   1.08797
   D33       -3.04432   0.00005   0.00000  -0.00034  -0.00034  -3.04466
   D34        2.42922  -0.00019   0.00000   0.00023   0.00023   2.42945
   D35       -0.75060  -0.00018   0.00000  -0.00030  -0.00030  -0.75090
   D36       -1.77037  -0.00002   0.00000   0.00045   0.00045  -1.76992
   D37        1.33300  -0.00002   0.00000  -0.00008  -0.00008   1.33292
   D38        0.22447  -0.00002   0.00000  -0.00012  -0.00013   0.22435
   D39       -2.95534  -0.00002   0.00000  -0.00065  -0.00065  -2.95600
   D40       -2.55452   0.00001   0.00000  -0.00366  -0.00366  -2.55818
   D41        1.53192  -0.00001   0.00000  -0.00178  -0.00178   1.53014
   D42       -0.52478   0.00006   0.00000  -0.00170  -0.00171  -0.52649
   D43        1.61305   0.00003   0.00000  -0.00371  -0.00371   1.60934
   D44       -0.58370   0.00001   0.00000  -0.00183  -0.00183  -0.58553
   D45       -2.64040   0.00008   0.00000  -0.00175  -0.00175  -2.64215
   D46       -0.34405   0.00002   0.00000  -0.00337  -0.00337  -0.34742
   D47       -2.54080   0.00001   0.00000  -0.00149  -0.00149  -2.54229
   D48        1.68568   0.00007   0.00000  -0.00142  -0.00142   1.68426
   D49       -0.26217   0.00004   0.00000   0.00132   0.00132  -0.26085
   D50       -2.64155   0.00008   0.00000   0.00023   0.00023  -2.64132
   D51        1.46982   0.00016   0.00000   0.00182   0.00182   1.47164
   D52       -0.90956   0.00019   0.00000   0.00073   0.00073  -0.90883
   D53       -1.98905   0.00006   0.00000   0.00140   0.00140  -1.98765
   D54        1.91476   0.00010   0.00000   0.00031   0.00031   1.91507
   D55        2.91568   0.00001   0.00000   0.00167   0.00167   2.91736
   D56        0.53631   0.00004   0.00000   0.00058   0.00058   0.53689
   D57        0.01610   0.00004   0.00000   0.00145   0.00145   0.01754
   D58        2.31119   0.00008   0.00000  -0.00409  -0.00408   2.30711
   D59       -2.35756   0.00004   0.00000   0.00109   0.00109  -2.35647
   D60       -0.06246   0.00008   0.00000  -0.00445  -0.00445  -0.06691
   D61        0.27780   0.00000   0.00000  -0.00007  -0.00007   0.27772
   D62        2.57748   0.00002   0.00000  -0.00482  -0.00483   2.57266
   D63       -1.44944  -0.00016   0.00000  -0.00020  -0.00020  -1.44964
   D64        0.85025  -0.00013   0.00000  -0.00495  -0.00495   0.84530
   D65        1.99660  -0.00007   0.00000   0.00024   0.00025   1.99685
   D66       -1.98690  -0.00005   0.00000  -0.00451  -0.00450  -1.99140
   D67       -2.89934   0.00003   0.00000  -0.00033  -0.00034  -2.89968
   D68       -0.59965   0.00005   0.00000  -0.00509  -0.00509  -0.60474
   D69        1.72363   0.00023   0.00000  -0.00011  -0.00011   1.72352
   D70        0.09373   0.00011   0.00000  -0.00035  -0.00035   0.09338
   D71       -2.92100   0.00019   0.00000   0.00170   0.00170  -2.91929
   D72       -1.71203   0.00025   0.00000   0.00647   0.00647  -1.70557
   D73       -1.39975   0.00013   0.00000   0.00107   0.00107  -1.39868
   D74       -2.83255  -0.00007   0.00000   0.00501   0.00501  -2.82754
   D75       -0.64783  -0.00015   0.00000   0.00343   0.00343  -0.64440
   D76        1.35926  -0.00001   0.00000   0.00390   0.00390   1.36315
   D77       -1.19328   0.00014   0.00000   0.00469   0.00469  -1.18860
   D78        0.99143   0.00005   0.00000   0.00311   0.00311   0.99454
   D79        2.99852   0.00019   0.00000   0.00357   0.00357   3.00209
   D80        1.81030   0.00006   0.00000   0.00205   0.00205   1.81235
   D81       -2.28817  -0.00003   0.00000   0.00047   0.00047  -2.28769
   D82       -0.28108   0.00011   0.00000   0.00094   0.00094  -0.28015
   D83        0.60269  -0.00010   0.00000  -0.00157  -0.00157   0.60112
   D84        2.78741  -0.00018   0.00000  -0.00315  -0.00315   2.78426
   D85       -1.48869  -0.00004   0.00000  -0.00268  -0.00268  -1.49138
   D86        0.28725   0.00003   0.00000   0.00386   0.00386   0.29111
   D87        2.47197  -0.00005   0.00000   0.00228   0.00228   2.47425
   D88       -1.80413   0.00009   0.00000   0.00275   0.00275  -1.80138
   D89        1.48546   0.00017   0.00000  -0.00674  -0.00674   1.47872
   D90       -1.69580   0.00021   0.00000  -0.00877  -0.00877  -1.70457
   D91        3.07270  -0.00011   0.00000  -0.00582  -0.00582   3.06688
   D92       -0.16912  -0.00010   0.00000  -0.00413  -0.00413  -0.17325
   D93        1.62485   0.00030   0.00000  -0.00425  -0.00425   1.62060
   D94       -1.49766   0.00043   0.00000  -0.00268  -0.00268  -1.50034
   D95       -0.00139   0.00041   0.00000   0.00609   0.00609   0.00470
   D96        3.12157   0.00029   0.00000   0.00454   0.00454   3.12611
   D97        0.01117   0.00017   0.00000   0.00350   0.00350   0.01467
   D98       -3.09275   0.00015   0.00000   0.00403   0.00403  -3.08872
   D99        0.03823  -0.00001   0.00000  -0.00022  -0.00022   0.03801
   D100      -3.14081   0.00001   0.00000  -0.00075  -0.00075  -3.14156
         Item               Value     Threshold  Converged?
 Maximum Force            0.002320     0.000450     NO 
 RMS     Force            0.000414     0.000300     NO 
 Maximum Displacement     0.141636     0.001800     NO 
 RMS     Displacement     0.027128     0.001200     NO 
 Predicted change in Energy=-8.053875D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar 23 16:26:43 2021, MaxMem=   805306368 cpu:         5.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.530657   -1.449849   -0.472212
      2          6           0        3.203556   -1.230390    0.234724
      3          1           0        4.798890   -2.498821   -0.422125
      4          1           0        5.322604   -0.899815    0.020355
      5          1           0        4.484947   -1.142152   -1.510387
      6          1           0        3.288805   -1.499045    1.284064
      7          6           0       -4.158884   -1.351025   -0.380350
      8          6           0       -2.940349   -0.797202    0.349001
      9          1           0       -3.944611   -1.508997   -1.432404
     10          1           0       -4.971405   -0.640684   -0.291174
     11          1           0       -4.506837   -2.285227    0.050489
     12          1           0       -3.161933   -0.710719    1.411738
     13         29           0       -0.502795    0.810114   -0.050303
     14         17           0       -0.465302    3.067143   -0.185357
     15          8           0       -0.443869    0.814607    2.244349
     16          8           0       -0.482398    0.488011   -2.352736
     17          1           0       -0.226132    1.257826   -2.854481
     18          1           0       -0.059625   -0.256879   -2.771637
     19          1           0       -0.194161    1.652322    2.628965
     20          1           0       -0.073148    0.135023    2.804159
     21          7           0        2.151897   -2.113520   -0.346596
     22          6           0        2.684744    0.198627    0.201878
     23          8           0        1.551795    0.436370   -0.118277
     24          8           0        3.488364    1.162461    0.550855
     25          1           0        4.367654    0.877917    0.802733
     26          1           0        2.304566   -3.075880   -0.059305
     27          1           0        2.164348   -2.099726   -1.364328
     28          1           0        1.204206   -1.848558   -0.057824
     29          6           0       -1.726508   -1.700204    0.286452
     30          7           0       -2.528587    0.529172   -0.131117
     31          8           0       -0.610824   -1.237526    0.115160
     32          8           0       -1.853079   -2.977179    0.457453
     33          1           0       -2.760702   -3.257788    0.584912
     34          1           0       -3.024574    1.252426    0.365384
     35          1           0       -2.758822    0.636266   -1.109801
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519579   0.000000
     3  H    1.083882   2.141368   0.000000
     4  H    1.082746   2.155365   1.739794   0.000000
     5  H    1.083777   2.166832   1.767321   1.761694   0.000000
     6  H    2.151540   1.086535   2.488170   2.468274   3.060570
     7  C    8.690589   7.389072   9.031107   9.500672   8.719887
     8  C    7.544287   6.160217   7.961529   8.270122   7.662332
     9  H    8.529692   7.345286   8.857157   9.400154   8.437897
    10  H    9.538171   8.213057   9.946280  10.301981   9.547803
    11  H    9.091060   7.784393   9.320168   9.926640   9.197561
    12  H    7.954341   6.494219   8.362719   8.599947   8.197544
    13  Cu   5.533632   4.240511   6.260604   6.071584   5.551645
    14  Cl   6.741299   5.666196   7.664707   7.019896   6.631654
    15  O    6.103555   4.639431   6.750956   6.413861   6.497706
    16  O    5.694067   4.820177   6.367136   6.423058   5.295423
    17  H    5.969401   5.243774   6.729011   6.611246   5.455341
    18  H    5.270790   4.542497   5.843944   6.097293   4.798708
    19  H    6.447067   5.058349   7.174377   6.614601   6.843784
    20  H    5.868684   4.382138   6.409586   6.159107   6.404898
    21  N    2.472800   1.491254   2.675954   3.414838   2.782281
    22  C    2.565009   1.520636   3.483564   2.863186   2.823168
    23  O    3.543546   2.372976   4.387630   4.002950   3.610136
    24  O    2.992859   2.430389   4.008635   2.810489   3.248560
    25  H    2.659051   2.474412   3.617817   2.164342   3.073266
    26  H    2.787463   2.073757   2.585785   3.721580   3.255611
    27  H    2.611060   2.095869   2.826276   3.651262   2.514649
    28  H    3.375791   2.113083   3.671146   4.226988   3.656804
    29  C    6.307961   4.952670   6.612162   7.099396   6.490164
    30  N    7.339333   6.007276   7.933810   7.981614   7.340666
    31  O    5.179278   3.816260   5.580730   5.943787   5.349615
    32  O    6.629413   5.354479   6.726900   7.483110   6.885514
    33  H    7.586177   6.309148   7.664045   8.439111   7.833621
    34  H    8.067551   6.706046   8.711981   8.627083   8.102187
    35  H    7.608870   6.390782   8.211009   8.303387   7.469634
                    6          7          8          9         10
     6  H    0.000000
     7  C    7.632841   0.000000
     8  C    6.337924   1.524303   0.000000
     9  H    7.726682   1.085212   2.165316   0.000000
    10  H    8.452765   1.082925   2.135301   1.763711   0.000000
    11  H    7.931698   1.086014   2.181103   1.765673   1.742721
    12  H    6.499984   2.148367   1.089032   3.055974   2.485760
    13  Cu   4.635621   4.259863   2.946960   4.374308   4.704392
    14  Cl   6.091190   5.762011   4.620017   5.882326   5.836449
    15  O    4.495330   5.037891   3.524583   5.583264   5.389372
    16  O    5.603274   4.559486   3.872038   4.101460   5.067068
    17  H    6.089555   5.328599   4.674656   4.848165   5.717736
    18  H    5.404043   4.870250   4.281226   4.295865   5.515939
    19  H    4.885788   5.813354   4.328966   6.368243   6.050384
    20  H    4.035293   5.389125   3.888147   5.969882   5.846001
    21  N    2.080672   6.356768   5.305423   6.221884   7.274184
    22  C    2.101929   7.040997   5.714454   7.038125   7.717782
    23  O    2.954590   5.989601   4.681816   5.976777   6.613779
    24  O    2.767857   8.103404   6.723792   8.143655   8.690687
    25  H    2.654344   8.892116   7.511245   8.932354   9.524747
    26  H    2.293420   6.697341   5.733081   6.587317   7.676177
    27  H    2.939253   6.442982   5.539854   6.137831   7.362026
    28  H    2.503673   5.395766   4.295135   5.339952   6.296950
    29  C    5.117526   2.546174   1.514177   2.812651   3.462021
    30  N    6.321270   2.501024   1.469466   2.802249   2.713216
    31  O    4.079441   3.584291   2.382279   3.685483   4.419954
    32  O    5.413608   2.943302   2.438486   3.178305   3.967821
    33  H    6.338654   2.553897   2.478389   2.920527   3.536095
    34  H    6.947900   2.936109   2.051424   3.421106   2.793759
    35  H    6.845724   2.538030   2.053262   2.472310   2.682588
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.478072   0.000000
    13  Cu   5.061980   3.394335   0.000000
    14  Cl   6.710997   4.908642   2.261377   0.000000
    15  O    5.561447   3.226102   2.295413   3.313284   0.000000
    16  O    5.446324   4.773692   2.324945   3.368939   4.608834
    17  H    6.270288   5.540283   2.853140   3.233428   5.122687
    18  H    5.644137   5.227898   2.956439   4.231139   5.143524
    19  H    6.383729   3.984127   2.825428   3.161589   0.955013
    20  H    5.753078   3.492093   2.964506   4.205748   0.955330
    21  N    6.672773   5.770302   3.960154   5.806462   4.693073
    22  C    7.609946   6.039396   3.255444   4.277981   3.786731
    23  O    6.643989   5.086846   2.089413   3.315742   3.115725
    24  O    8.721247   6.962498   4.051530   4.449865   4.295507
    25  H    9.451346   7.719413   4.945053   5.396898   5.023248
    26  H    6.858017   6.135191   4.793986   6.739791   5.291182
    27  H    6.822083   6.164832   4.160226   5.916212   5.321530
    28  H    5.728736   4.745257   3.159501   5.193037   3.886978
    29  C    2.850992   2.075041   2.812930   4.953871   3.435521
    30  N    3.444893   2.078187   2.046776   3.271297   3.173384
    31  O    4.034944   2.909777   2.057152   4.317598   2.961852
    32  O    2.772516   2.785786   4.052736   6.234818   4.422275
    33  H    2.068930   2.707802   4.695686   6.772512   4.970498
    34  H    3.848539   2.228825   2.593801   3.185338   3.222147
    35  H    3.596797   2.887045   2.498483   3.467563   4.079355
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.953958   0.000000
    18  H    0.953454   1.526079   0.000000
    19  H    5.124065   5.497711   5.729716   0.000000
    20  H    5.185138   5.770988   5.589568   1.532166   0.000000
    21  N    4.210947   4.828093   3.770779   5.342239   4.464754
    22  C    4.079287   4.351601   4.071958   4.036344   3.792344
    23  O    3.022154   3.364911   3.180815   3.474801   3.357363
    24  O    4.965146   5.040128   5.063764   4.256700   4.337900
    25  H    5.799312   5.884082   5.802128   4.974433   4.927304
    26  H    5.072309   5.744428   4.570877   5.985509   4.915571
    27  H    3.831265   4.382705   3.212889   5.965468   5.232282
    28  H    3.683858   4.417780   3.390500   4.629301   3.709066
    29  C    3.647110   4.567990   3.770092   4.367480   3.527111
    30  N    3.020625   3.639911   3.699459   3.785375   3.847127
    31  O    3.014048   3.897889   3.098239   3.852796   3.066545
    32  O    4.667277   5.617040   4.587323   5.375849   4.284972
    33  H    5.277448   6.216449   5.250495   5.905460   4.864069
    34  H    3.799364   4.266010   4.572726   3.646224   3.988374
    35  H    2.597879   3.137637   3.293185   4.646313   4.773172
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.435318   0.000000
    23  O    2.629486   1.201080   0.000000
    24  O    3.650153   1.302523   2.173763   0.000000
    25  H    3.896054   1.911714   2.995378   0.957893   0.000000
    26  H    1.015864   3.306833   3.592498   4.442658   4.542241
    27  H    1.017902   2.829530   2.891305   4.007843   4.291511
    28  H    1.025531   2.539765   2.312006   3.828068   4.263992
    29  C    3.951406   4.803317   3.933959   5.954801   6.637174
    30  N    5.379330   5.234402   4.081458   6.088501   6.967916
    31  O    2.934828   3.595945   2.744693   4.770022   5.452806
    32  O    4.175193   5.544628   4.855611   6.758429   7.326562
    33  H    5.129394   6.461145   5.721793   7.654449   8.244087
    34  H    6.215494   5.808057   4.673652   6.516199   7.414618
    35  H    5.679698   5.616443   4.427696   6.485522   7.382604
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.635734   0.000000
    28  H    1.648367   1.640704   0.000000
    29  C    4.273358   4.245404   2.954593   0.000000
    30  N    6.030002   5.518655   4.426366   2.405787   0.000000
    31  O    3.451012   3.260959   1.922919   1.219903   2.619101
    32  O    4.190799   4.497614   3.299438   1.294576   3.619009
    33  H    5.109310   5.421878   4.256704   1.893331   3.861042
    34  H    6.878541   6.415118   5.260968   3.226334   1.007776
    35  H    6.365647   5.638087   4.794433   2.911062   1.011088
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.164892   0.000000
    33  H    2.987324   0.958523   0.000000
    34  H    3.476875   4.389811   4.523257   0.000000
    35  H    3.102502   4.041489   4.246847   1.620633   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.54D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.533472   -1.439833    0.476910
      2          6           0       -3.206938   -1.226295   -0.232897
      3          1           0       -4.803774   -2.488517    0.432209
      4          1           0       -5.325052   -0.890644   -0.017188
      5          1           0       -4.485733   -1.127266    1.513538
      6          1           0       -3.294157   -1.499798   -1.280823
      7          6           0        4.156106   -1.358082    0.372587
      8          6           0        2.937618   -0.805420   -0.357722
      9          1           0        3.942994   -1.510613    1.425678
     10          1           0        4.969856   -0.649732    0.278895
     11          1           0        4.501677   -2.294996   -0.054260
     12          1           0        3.157891   -0.724440   -1.421165
     13         29           0        0.503691    0.808450    0.037255
     14         17           0        0.470692    3.066165    0.161567
     15          8           0        0.441587    0.802089   -2.257309
     16          8           0        0.485878    0.497393    2.341228
     17          1           0        0.231778    1.270086    2.839640
     18          1           0        0.062267   -0.244676    2.764269
     19          1           0        0.192944    1.638433   -2.645581
     20          1           0        0.068793    0.120548   -2.813351
     21          7           0       -2.156159   -2.108649    0.351187
     22          6           0       -2.685355    0.201867   -0.207601
     23          8           0       -1.551511    0.438969    0.109851
     24          8           0       -3.487620    1.165559   -0.560073
     25          1           0       -4.367800    0.881498   -0.809374
     26          1           0       -2.311062   -3.072076    0.068711
     27          1           0       -2.167169   -2.089967    1.368858
     28          1           0       -1.208366   -1.846884    0.059844
     29          6           0        1.722145   -1.705787   -0.289181
     30          7           0        2.529054    0.524020    0.116616
     31          8           0        0.607584   -1.240160   -0.118564
     32          8           0        1.846042   -2.983805   -0.454249
     33          1           0        2.752950   -3.266756   -0.581617
     34          1           0        3.025729    1.243942   -0.384022
     35          1           0        2.760852    0.635348    1.094458
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4881483      0.2932114      0.2202725
 Leave Link  202 at Tue Mar 23 16:26:43 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1975.0122384197 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2679
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.16D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     184
 GePol: Fraction of low-weight points (<1% of avg)   =       6.87%
 GePol: Cavity surface area                          =    353.514 Ang**2
 GePol: Cavity volume                                =    366.197 Ang**3
 Leave Link  301 at Tue Mar 23 16:26:43 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  8.30D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   538   538   538   538   540 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar 23 16:26:45 2021, MaxMem=   805306368 cpu:         6.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar 23 16:26:45 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/jdb488/Gau-12300.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.002111   -0.001003    0.001157 Ang=   0.30 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77793926753    
 Leave Link  401 at Tue Mar 23 16:26:57 2021, MaxMem=   805306368 cpu:        49.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21531123.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for   2678.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.32D-15 for   2454    771.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2678.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.20D-12 for   1947   1925.
 E= -2901.19358425686    
 DIIS: error= 9.79D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.19358425686     IErMin= 1 ErrMin= 9.79D-04
 ErrMax= 9.79D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-03 BMatP= 5.55D-03
 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.79D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.432 Goal=   None    Shift=    0.000
 Gap=     0.431 Goal=   None    Shift=    0.000
 RMSDP=3.76D-04 MaxDP=3.58D-02              OVMax= 8.13D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.75D-04    CP:  9.98D-01
 E= -2901.19569732940     Delta-E=       -0.002113072546 Rises=F Damp=F
 DIIS: error= 2.22D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.19569732940     IErMin= 2 ErrMin= 2.22D-04
 ErrMax= 2.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-04 BMatP= 5.55D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03
 Coeff-Com: -0.132D+00 0.113D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.132D+00 0.113D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.65D-05 MaxDP=5.11D-03 DE=-2.11D-03 OVMax= 1.96D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.65D-05    CP:  9.99D-01  1.07D+00
 E= -2901.19577104260     Delta-E=       -0.000073713200 Rises=F Damp=F
 DIIS: error= 9.54D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.19577104260     IErMin= 3 ErrMin= 9.54D-05
 ErrMax= 9.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-05 BMatP= 1.54D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.595D-01 0.424D+00 0.635D+00
 Coeff:     -0.595D-01 0.424D+00 0.635D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.10D-05 MaxDP=1.44D-03 DE=-7.37D-05 OVMax= 8.81D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.06D-05    CP:  9.99D-01  1.07D+00  9.67D-01
 E= -2901.19577748308     Delta-E=       -0.000006440481 Rises=F Damp=F
 DIIS: error= 4.95D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.19577748308     IErMin= 4 ErrMin= 4.95D-05
 ErrMax= 4.95D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-06 BMatP= 3.82D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.948D-03-0.509D-01 0.313D+00 0.737D+00
 Coeff:      0.948D-03-0.509D-01 0.313D+00 0.737D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.52D-06 MaxDP=1.16D-03 DE=-6.44D-06 OVMax= 4.43D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.24D-06    CP:  9.99D-01  1.07D+00  1.05D+00  8.16D-01
 E= -2901.19577967358     Delta-E=       -0.000002190493 Rises=F Damp=F
 DIIS: error= 4.83D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.19577967358     IErMin= 5 ErrMin= 4.83D-05
 ErrMax= 4.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-07 BMatP= 9.27D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.369D-02-0.443D-01 0.831D-01 0.271D+00 0.687D+00
 Coeff:      0.369D-02-0.443D-01 0.831D-01 0.271D+00 0.687D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.92D-06 MaxDP=3.71D-04 DE=-2.19D-06 OVMax= 3.26D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.68D-06    CP:  9.99D-01  1.07D+00  1.05D+00  8.56D-01  9.48D-01
 E= -2901.19578008697     Delta-E=       -0.000000413390 Rises=F Damp=F
 DIIS: error= 4.61D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.19578008697     IErMin= 6 ErrMin= 4.61D-05
 ErrMax= 4.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-07 BMatP= 6.68D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-02-0.650D-02-0.320D-01-0.517D-01 0.252D+00 0.837D+00
 Coeff:      0.117D-02-0.650D-02-0.320D-01-0.517D-01 0.252D+00 0.837D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.01D-06 MaxDP=1.19D-04 DE=-4.13D-07 OVMax= 4.05D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.33D-07    CP:  9.99D-01  1.07D+00  1.06D+00  8.69D-01  1.07D+00
                    CP:  1.18D+00
 E= -2901.19578048043     Delta-E=       -0.000000393458 Rises=F Damp=F
 DIIS: error= 4.13D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.19578048043     IErMin= 7 ErrMin= 4.13D-05
 ErrMax= 4.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-07 BMatP= 3.14D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-02 0.169D-01-0.469D-01-0.135D+00-0.199D+00 0.314D+00
 Coeff-Com:  0.105D+01
 Coeff:     -0.114D-02 0.169D-01-0.469D-01-0.135D+00-0.199D+00 0.314D+00
 Coeff:      0.105D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.16D-06 MaxDP=1.65D-04 DE=-3.93D-07 OVMax= 5.57D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.19D-07    CP:  9.99D-01  1.07D+00  1.06D+00  8.74D-01  1.22D+00
                    CP:  1.42D+00  1.85D+00
 E= -2901.19578094643     Delta-E=       -0.000000466005 Rises=F Damp=F
 DIIS: error= 3.65D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.19578094643     IErMin= 8 ErrMin= 3.65D-05
 ErrMax= 3.65D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 2.21D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.201D-02 0.190D-01-0.156D-02-0.417D-01-0.381D+00-0.589D+00
 Coeff-Com:  0.630D+00 0.137D+01
 Coeff:     -0.201D-02 0.190D-01-0.156D-02-0.417D-01-0.381D+00-0.589D+00
 Coeff:      0.630D+00 0.137D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.00D-06 MaxDP=2.91D-04 DE=-4.66D-07 OVMax= 9.78D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.42D-07    CP:  9.99D-01  1.07D+00  1.05D+00  8.89D-01  1.39D+00
                    CP:  1.95D+00  3.00D+00  2.58D+00
 E= -2901.19578160677     Delta-E=       -0.000000660343 Rises=F Damp=F
 DIIS: error= 2.61D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.19578160677     IErMin= 9 ErrMin= 2.61D-05
 ErrMax= 2.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-08 BMatP= 1.69D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.126D-03-0.945D-02 0.571D-01 0.143D+00 0.143D-02-0.777D+00
 Coeff-Com: -0.973D+00 0.846D+00 0.171D+01
 Coeff:      0.126D-03-0.945D-02 0.571D-01 0.143D+00 0.143D-02-0.777D+00
 Coeff:     -0.973D+00 0.846D+00 0.171D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.46D-06 MaxDP=5.11D-04 DE=-6.60D-07 OVMax= 1.71D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.44D-06    CP:  9.99D-01  1.07D+00  1.05D+00  9.08D-01  1.64D+00
                    CP:  2.67D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19578226908     Delta-E=       -0.000000662304 Rises=F Damp=F
 DIIS: error= 9.23D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.19578226908     IErMin=10 ErrMin= 9.23D-06
 ErrMax= 9.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-08 BMatP= 9.68D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.903D-03-0.129D-01 0.279D-01 0.860D-01 0.162D+00-0.149D+00
 Coeff-Com: -0.734D+00-0.161D+00 0.876D+00 0.905D+00
 Coeff:      0.903D-03-0.129D-01 0.279D-01 0.860D-01 0.162D+00-0.149D+00
 Coeff:     -0.734D+00-0.161D+00 0.876D+00 0.905D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.59D-06 MaxDP=2.30D-04 DE=-6.62D-07 OVMax= 7.75D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.42D-07    CP:  9.99D-01  1.07D+00  1.05D+00  9.13D-01  1.76D+00
                    CP:  2.94D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
 E= -2901.19578236024     Delta-E=       -0.000000091165 Rises=F Damp=F
 DIIS: error= 1.66D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.19578236024     IErMin=11 ErrMin= 1.66D-06
 ErrMax= 1.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-09 BMatP= 2.44D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-03-0.122D-02-0.729D-03 0.168D-03 0.239D-01 0.459D-01
 Coeff-Com: -0.177D-01-0.108D+00-0.246D-01 0.148D+00 0.934D+00
 Coeff:      0.135D-03-0.122D-02-0.729D-03 0.168D-03 0.239D-01 0.459D-01
 Coeff:     -0.177D-01-0.108D+00-0.246D-01 0.148D+00 0.934D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.14D-07 MaxDP=2.36D-05 DE=-9.12D-08 OVMax= 9.15D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.06D-07    CP:  9.99D-01  1.07D+00  1.05D+00  9.15D-01  1.78D+00
                    CP:  2.97D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.14D+00
 E= -2901.19578236321     Delta-E=       -0.000000002962 Rises=F Damp=F
 DIIS: error= 1.56D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.19578236321     IErMin=12 ErrMin= 1.56D-06
 ErrMax= 1.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-10 BMatP= 1.75D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.825D-04 0.150D-02-0.459D-02-0.132D-01-0.149D-01 0.442D-01
 Coeff-Com:  0.109D+00-0.239D-01-0.149D+00-0.821D-01 0.404D+00 0.728D+00
 Coeff:     -0.825D-04 0.150D-02-0.459D-02-0.132D-01-0.149D-01 0.442D-01
 Coeff:      0.109D+00-0.239D-01-0.149D+00-0.821D-01 0.404D+00 0.728D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.32D-08 MaxDP=1.22D-05 DE=-2.96D-09 OVMax= 2.03D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.73D-08    CP:  9.99D-01  1.07D+00  1.05D+00  9.14D-01  1.78D+00
                    CP:  2.98D+00  3.00D+00  3.00D+00  3.00D+00  1.61D+00
                    CP:  1.20D+00  1.28D+00
 E= -2901.19578236433     Delta-E=       -0.000000001121 Rises=F Damp=F
 DIIS: error= 1.51D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.19578236433     IErMin=13 ErrMin= 1.51D-06
 ErrMax= 1.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-10 BMatP= 9.89D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.566D-04 0.625D-03-0.443D-03-0.208D-02-0.998D-02-0.906D-02
 Coeff-Com:  0.235D-01 0.266D-01-0.931D-02-0.595D-01-0.232D+00 0.132D+00
 Coeff-Com:  0.114D+01
 Coeff:     -0.566D-04 0.625D-03-0.443D-03-0.208D-02-0.998D-02-0.906D-02
 Coeff:      0.235D-01 0.266D-01-0.931D-02-0.595D-01-0.232D+00 0.132D+00
 Coeff:      0.114D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.46D-08 MaxDP=6.16D-06 DE=-1.12D-09 OVMax= 1.86D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.35D-08    CP:  9.99D-01  1.07D+00  1.05D+00  9.13D-01  1.78D+00
                    CP:  2.99D+00  3.00D+00  3.00D+00  3.00D+00  1.62D+00
                    CP:  1.22D+00  1.66D+00  1.63D+00
 E= -2901.19578236563     Delta-E=       -0.000000001304 Rises=F Damp=F
 DIIS: error= 1.34D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.19578236563     IErMin=14 ErrMin= 1.34D-06
 ErrMax= 1.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-10 BMatP= 5.86D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.498D-04-0.103D-02 0.356D-02 0.981D-02 0.870D-02-0.368D-01
 Coeff-Com: -0.815D-01 0.268D-01 0.116D+00 0.498D-01-0.397D+00-0.521D+00
 Coeff-Com:  0.317D+00 0.151D+01
 Coeff:      0.498D-04-0.103D-02 0.356D-02 0.981D-02 0.870D-02-0.368D-01
 Coeff:     -0.815D-01 0.268D-01 0.116D+00 0.498D-01-0.397D+00-0.521D+00
 Coeff:      0.317D+00 0.151D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.16D-07 MaxDP=1.09D-05 DE=-1.30D-09 OVMax= 3.17D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.86D-08    CP:  9.99D-01  1.07D+00  1.05D+00  9.13D-01  1.78D+00
                    CP:  2.99D+00  3.00D+00  3.00D+00  3.00D+00  1.62D+00
                    CP:  1.25D+00  2.20D+00  2.74D+00  2.43D+00
 E= -2901.19578236753     Delta-E=       -0.000000001896 Rises=F Damp=F
 DIIS: error= 1.07D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.19578236753     IErMin=15 ErrMin= 1.07D-06
 ErrMax= 1.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-10 BMatP= 4.57D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.675D-04-0.898D-03 0.152D-02 0.463D-02 0.116D-01-0.101D-02
 Coeff-Com: -0.493D-01-0.146D-01 0.422D-01 0.755D-01 0.974D-01-0.280D+00
 Coeff-Com: -0.102D+01 0.483D+00 0.165D+01
 Coeff:      0.675D-04-0.898D-03 0.152D-02 0.463D-02 0.116D-01-0.101D-02
 Coeff:     -0.493D-01-0.146D-01 0.422D-01 0.755D-01 0.974D-01-0.280D+00
 Coeff:     -0.102D+01 0.483D+00 0.165D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.61D-07 MaxDP=1.64D-05 DE=-1.90D-09 OVMax= 4.65D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.01D-07    CP:  9.99D-01  1.07D+00  1.05D+00  9.12D-01  1.78D+00
                    CP:  2.99D+00  3.00D+00  3.00D+00  3.00D+00  1.63D+00
                    CP:  1.29D+00  2.87D+00  3.00D+00  3.00D+00  2.52D+00
 E= -2901.19578236952     Delta-E=       -0.000000001994 Rises=F Damp=F
 DIIS: error= 6.78D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.19578236952     IErMin=16 ErrMin= 6.78D-07
 ErrMax= 6.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-10 BMatP= 3.17D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.259D-04 0.631D-03-0.242D-02-0.678D-02-0.422D-02 0.290D-01
 Coeff-Com:  0.552D-01-0.270D-01-0.820D-01-0.231D-01 0.328D+00 0.349D+00
 Coeff-Com: -0.458D+00-0.114D+01 0.393D+00 0.159D+01
 Coeff:     -0.259D-04 0.631D-03-0.242D-02-0.678D-02-0.422D-02 0.290D-01
 Coeff:      0.552D-01-0.270D-01-0.820D-01-0.231D-01 0.328D+00 0.349D+00
 Coeff:     -0.458D+00-0.114D+01 0.393D+00 0.159D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.69D-07 MaxDP=1.81D-05 DE=-1.99D-09 OVMax= 4.92D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.64D-08    CP:  9.99D-01  1.07D+00  1.05D+00  9.12D-01  1.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.64D+00
                    CP:  1.33D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.33D+00
 E= -2901.19578237096     Delta-E=       -0.000000001439 Rises=F Damp=F
 DIIS: error= 4.33D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.19578237096     IErMin=17 ErrMin= 4.33D-07
 ErrMax= 4.33D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-11 BMatP= 1.80D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.382D-04 0.556D-03-0.118D-02-0.334D-02-0.696D-02 0.571D-02
 Coeff-Com:  0.315D-01 0.543D-02-0.342D-01-0.423D-01 0.576D-03 0.212D+00
 Coeff-Com:  0.485D+00-0.476D+00-0.785D+00 0.218D+00 0.139D+01
 Coeff:     -0.382D-04 0.556D-03-0.118D-02-0.334D-02-0.696D-02 0.571D-02
 Coeff:      0.315D-01 0.543D-02-0.342D-01-0.423D-01 0.576D-03 0.212D+00
 Coeff:      0.485D+00-0.476D+00-0.785D+00 0.218D+00 0.139D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.11D-07 MaxDP=1.25D-05 DE=-1.44D-09 OVMax= 3.30D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.95D-08    CP:  9.99D-01  1.07D+00  1.05D+00  9.11D-01  1.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.64D+00
                    CP:  1.35D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.89D+00
 E= -2901.19578237144     Delta-E=       -0.000000000477 Rises=F Damp=F
 DIIS: error= 3.03D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.19578237144     IErMin=18 ErrMin= 3.03D-07
 ErrMax= 3.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-11 BMatP= 8.10D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.109D-04-0.300D-03 0.122D-02 0.341D-02 0.125D-02-0.145D-01
 Coeff-Com: -0.284D-01 0.172D-01 0.400D-01 0.881D-02-0.178D+00-0.163D+00
 Coeff-Com:  0.281D+00 0.560D+00-0.250D+00-0.872D+00 0.145D+00 0.145D+01
 Coeff:      0.109D-04-0.300D-03 0.122D-02 0.341D-02 0.125D-02-0.145D-01
 Coeff:     -0.284D-01 0.172D-01 0.400D-01 0.881D-02-0.178D+00-0.163D+00
 Coeff:      0.281D+00 0.560D+00-0.250D+00-0.872D+00 0.145D+00 0.145D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.76D-08 MaxDP=8.98D-06 DE=-4.77D-10 OVMax= 2.29D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.41D-08    CP:  9.99D-01  1.07D+00  1.05D+00  9.11D-01  1.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.64D+00
                    CP:  1.35D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.54D+00  2.65D+00
 E= -2901.19578237162     Delta-E=       -0.000000000185 Rises=F Damp=F
 DIIS: error= 2.17D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.19578237162     IErMin=19 ErrMin= 2.17D-07
 ErrMax= 2.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 3.66D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.960D-05-0.161D-03 0.468D-03 0.115D-02 0.178D-02-0.389D-02
 Coeff-Com: -0.904D-02-0.500D-03 0.137D-01 0.992D-02-0.245D-01-0.713D-01
 Coeff-Com: -0.810D-01 0.182D+00 0.164D+00-0.154D+00-0.307D+00 0.119D+00
 Coeff-Com:  0.116D+01
 Coeff:      0.960D-05-0.161D-03 0.468D-03 0.115D-02 0.178D-02-0.389D-02
 Coeff:     -0.904D-02-0.500D-03 0.137D-01 0.992D-02-0.245D-01-0.713D-01
 Coeff:     -0.810D-01 0.182D+00 0.164D+00-0.154D+00-0.307D+00 0.119D+00
 Coeff:      0.116D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.76D-08 MaxDP=3.50D-06 DE=-1.85D-10 OVMax= 8.58D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.13D-08    CP:  9.99D-01  1.07D+00  1.05D+00  9.11D-01  1.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.64D+00
                    CP:  1.36D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.72D+00  3.00D+00  1.34D+00
 E= -2901.19578237170     Delta-E=       -0.000000000080 Rises=F Damp=F
 DIIS: error= 1.82D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19578237170     IErMin=20 ErrMin= 1.82D-07
 ErrMax= 1.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 1.69D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.339D-05 0.946D-04-0.371D-03-0.108D-02-0.439D-03 0.459D-02
 Coeff-Com:  0.905D-02-0.562D-02-0.124D-01-0.285D-02 0.546D-01 0.532D-01
 Coeff-Com: -0.914D-01-0.188D+00 0.951D-01 0.287D+00-0.437D-01-0.535D+00
 Coeff-Com:  0.473D-01 0.133D+01
 Coeff:     -0.339D-05 0.946D-04-0.371D-03-0.108D-02-0.439D-03 0.459D-02
 Coeff:      0.905D-02-0.562D-02-0.124D-01-0.285D-02 0.546D-01 0.532D-01
 Coeff:     -0.914D-01-0.188D+00 0.951D-01 0.287D+00-0.437D-01-0.535D+00
 Coeff:      0.473D-01 0.133D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.77D-08 MaxDP=2.54D-06 DE=-8.00D-11 OVMax= 6.23D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.19578237172     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 1.61D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19578237172     IErMin=20 ErrMin= 1.61D-07
 ErrMax= 1.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-12 BMatP= 1.22D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.707D-04-0.361D-03-0.722D-03-0.107D-02 0.390D-02 0.502D-02
 Coeff-Com:  0.643D-03-0.106D-01-0.694D-02 0.223D-01 0.696D-01 0.740D-01
 Coeff-Com: -0.186D+00-0.144D+00 0.144D+00 0.338D+00-0.161D+00-0.128D+01
 Coeff-Com:  0.164D+00 0.197D+01
 Coeff:      0.707D-04-0.361D-03-0.722D-03-0.107D-02 0.390D-02 0.502D-02
 Coeff:      0.643D-03-0.106D-01-0.694D-02 0.223D-01 0.696D-01 0.740D-01
 Coeff:     -0.186D+00-0.144D+00 0.144D+00 0.338D+00-0.161D+00-0.128D+01
 Coeff:      0.164D+00 0.197D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.94D-08 MaxDP=4.33D-06 DE=-1.82D-11 OVMax= 1.06D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.94D-08    CP:  1.00D+00
 E= -2901.19578237198     Delta-E=       -0.000000000256 Rises=F Damp=F
 DIIS: error= 1.15D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19578237198     IErMin=20 ErrMin= 1.15D-07
 ErrMax= 1.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-12 BMatP= 9.47D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.785D-04 0.319D-03-0.770D-03-0.224D-02-0.318D-02 0.610D-02
 Coeff-Com:  0.404D-02-0.378D-02-0.430D-01-0.129D-01 0.142D+00 0.907D-01
 Coeff-Com: -0.180D+00-0.233D+00 0.214D+00 0.499D+00-0.551D+00-0.150D+01
 Coeff-Com:  0.686D+00 0.188D+01
 Coeff:      0.785D-04 0.319D-03-0.770D-03-0.224D-02-0.318D-02 0.610D-02
 Coeff:      0.404D-02-0.378D-02-0.430D-01-0.129D-01 0.142D+00 0.907D-01
 Coeff:     -0.180D+00-0.233D+00 0.214D+00 0.499D+00-0.551D+00-0.150D+01
 Coeff:      0.686D+00 0.188D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.50D-08 MaxDP=6.52D-06 DE=-2.56D-10 OVMax= 1.61D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  9.08D-09    CP:  1.00D+00  2.49D+00
 E= -2901.19578237193     Delta-E=        0.000000000044 Rises=F Damp=F
 DIIS: error= 4.96D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.19578237198     IErMin=20 ErrMin= 4.96D-08
 ErrMax= 4.96D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-12 BMatP= 5.38D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.422D-04-0.241D-04-0.176D-03-0.291D-03 0.617D-03 0.263D-03
 Coeff-Com:  0.425D-03-0.644D-02-0.161D-01-0.380D-02 0.513D-01 0.178D-01
 Coeff-Com: -0.617D-01-0.754D-01 0.116D+00 0.369D+00-0.374D+00-0.631D+00
 Coeff-Com:  0.457D+00 0.116D+01
 Coeff:     -0.422D-04-0.241D-04-0.176D-03-0.291D-03 0.617D-03 0.263D-03
 Coeff:      0.425D-03-0.644D-02-0.161D-01-0.380D-02 0.513D-01 0.178D-01
 Coeff:     -0.617D-01-0.754D-01 0.116D+00 0.369D+00-0.374D+00-0.631D+00
 Coeff:      0.457D+00 0.116D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.05D-08 MaxDP=2.91D-06 DE= 4.37D-11 OVMax= 7.22D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.39D-09    CP:  1.00D+00  3.00D+00  1.45D+00
 E= -2901.19578237182     Delta-E=        0.000000000113 Rises=F Damp=F
 DIIS: error= 2.07D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2901.19578237198     IErMin=20 ErrMin= 2.07D-08
 ErrMax= 2.07D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-13 BMatP= 1.45D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.159D-03 0.276D-03-0.158D-03-0.489D-03-0.400D-03 0.123D-02
 Coeff-Com:  0.492D-02-0.449D-02-0.271D-01-0.918D-04 0.409D-01 0.298D-01
 Coeff-Com: -0.699D-01-0.786D-01 0.253D+00 0.249D+00-0.383D+00-0.325D+00
 Coeff-Com:  0.395D+00 0.915D+00
 Coeff:      0.159D-03 0.276D-03-0.158D-03-0.489D-03-0.400D-03 0.123D-02
 Coeff:      0.492D-02-0.449D-02-0.271D-01-0.918D-04 0.409D-01 0.298D-01
 Coeff:     -0.699D-01-0.786D-01 0.253D+00 0.249D+00-0.383D+00-0.325D+00
 Coeff:      0.395D+00 0.915D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.20D-09 MaxDP=8.30D-07 DE= 1.13D-10 OVMax= 2.08D-06

 Error on total polarization charges =  0.01206
 SCF Done:  E(UBHandHLYP) =  -2901.19578237     A.U. after   24 cycles
            NFock= 24  Conv=0.62D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896879245590D+03 PE=-1.080340098930D+04 EE= 3.030313722923D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar 23 16:56:33 2021, MaxMem=   805306368 cpu:      7076.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 Leave Link  701 at Tue Mar 23 16:56:42 2021, MaxMem=   805306368 cpu:        35.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar 23 16:56:42 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar 23 16:59:08 2021, MaxMem=   805306368 cpu:       581.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.58256867D+00-7.57340588D+00-3.47475612D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000151006   -0.000449942    0.000437430
      2        6           0.000149195    0.000477282    0.000448027
      3        1          -0.000287246    0.000441691   -0.000170565
      4        1           0.000079867    0.000060553    0.000038290
      5        1          -0.000043777    0.000117033    0.000053513
      6        1          -0.000147447   -0.000161216   -0.000408054
      7        6           0.000574963   -0.000015908    0.000014926
      8        6          -0.000565572    0.000576844    0.000271937
      9        1          -0.000204996    0.000077985    0.000381294
     10        1          -0.000014231    0.000031831   -0.000012907
     11        1           0.000532104    0.000663195   -0.000186671
     12        1           0.000228696    0.000137741   -0.001083031
     13       29          -0.000080166   -0.000019052   -0.000149474
     14       17           0.000005415    0.000081177   -0.000230504
     15        8           0.000754393   -0.000603487    0.000686017
     16        8          -0.000545039    0.000284349    0.000462244
     17        1           0.000010559    0.000298249   -0.000180364
     18        1           0.000357636   -0.000623954   -0.000203540
     19        1          -0.000426624   -0.000823973   -0.000269568
     20        1          -0.000200059    0.001297401   -0.000672691
     21        7          -0.000075409   -0.000998710   -0.000211459
     22        6           0.001426069    0.000130848   -0.000384388
     23        8           0.000056545    0.000239160   -0.000090811
     24        8          -0.000966360   -0.001800460    0.000230961
     25        1          -0.000519642   -0.000032659   -0.000633829
     26        1          -0.000137659    0.001478936   -0.000862386
     27        1           0.000041712    0.000481765    0.002007013
     28        1           0.000375095   -0.000312223    0.000086993
     29        6           0.000709374    0.000019315    0.000112530
     30        7          -0.000739497   -0.000425956   -0.000154915
     31        8          -0.001076207   -0.000728816   -0.000069691
     32        8           0.000049478    0.000327426    0.000158052
     33        1           0.000529160    0.000282099   -0.000092128
     34        1           0.000028713   -0.000291394   -0.000047360
     35        1          -0.000030048   -0.000217131    0.000725109
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002007013 RMS     0.000537618
 Leave Link  716 at Tue Mar 23 16:59:08 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002378307 RMS     0.000413011
 Search for a local minimum.
 Step number   2 out of a maximum of  210
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .41301D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2
 ITU=  0  0
     Eigenvalues ---   -0.00001   0.00026   0.00068   0.00074   0.00097
     Eigenvalues ---    0.00109   0.00130   0.00204   0.00214   0.00290
     Eigenvalues ---    0.00307   0.00415   0.00781   0.00897   0.00995
     Eigenvalues ---    0.01166   0.01221   0.01337   0.01452   0.01917
     Eigenvalues ---    0.02036   0.02176   0.02430   0.02782   0.02999
     Eigenvalues ---    0.03142   0.03208   0.03339   0.03770   0.03889
     Eigenvalues ---    0.03999   0.04391   0.04581   0.04630   0.04697
     Eigenvalues ---    0.04729   0.04808   0.04857   0.05069   0.05097
     Eigenvalues ---    0.05316   0.05600   0.05787   0.05965   0.06853
     Eigenvalues ---    0.07474   0.07828   0.09184   0.09478   0.09658
     Eigenvalues ---    0.10576   0.11977   0.12944   0.13198   0.13719
     Eigenvalues ---    0.13789   0.14766   0.15585   0.16139   0.16841
     Eigenvalues ---    0.17000   0.17375   0.17710   0.18165   0.19911
     Eigenvalues ---    0.21179   0.22294   0.24016   0.25109   0.29664
     Eigenvalues ---    0.30238   0.31523   0.32365   0.33616   0.35102
     Eigenvalues ---    0.35354   0.35519   0.35698   0.35822   0.35975
     Eigenvalues ---    0.36531   0.36699   0.36822   0.41100   0.45216
     Eigenvalues ---    0.45714   0.46534   0.46570   0.47892   0.50556
     Eigenvalues ---    0.55464   0.55704   0.56724   0.57054   0.57322
     Eigenvalues ---    0.57744   0.64218   0.80788   0.96931
 Eigenvalue     1 is  -8.69D-06 should be greater than     0.000000 Eigenvector:
                          D60       D58       D52       D54       D56
   1                   -0.23975  -0.23878  -0.23345  -0.22810  -0.22521
                          D50       D59       D57       D89       D51
   1                   -0.22231  -0.19282  -0.19186   0.17978  -0.17830
 Use linear search instead of GDIIS.
 Linear search step of   0.040 exceeds DXMaxT=   0.030 but not scaled.
 RFO step:  Lambda=-5.04155254D-04 EMin=-1.00000000D-04
 Quartic linear search produced a step of  1.10472.
 Maximum step size (   0.030) exceeded in Quadratic search.
    -- Step size scaled by   0.176
 Iteration  1 RMS(Cart)=  0.04220669 RMS(Int)=  0.00052023
 Iteration  2 RMS(Cart)=  0.00116455 RMS(Int)=  0.00001107
 Iteration  3 RMS(Cart)=  0.00000033 RMS(Int)=  0.00001107
 ITry= 1 IFail=0 DXMaxC= 1.97D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87159  -0.00026  -0.00085   0.00025  -0.00059   2.87100
    R2        2.04824  -0.00052  -0.00007  -0.00037  -0.00044   2.04780
    R3        2.04609   0.00011   0.00000  -0.00004  -0.00004   2.04605
    R4        2.04804   0.00000  -0.00062  -0.00007  -0.00070   2.04735
    R5        2.05325  -0.00038   0.00020   0.00007   0.00026   2.05352
    R6        2.81806  -0.00092  -0.00036  -0.00044  -0.00080   2.81726
    R7        2.87359  -0.00108   0.00049  -0.00103  -0.00054   2.87305
    R8        2.88052  -0.00107  -0.00023  -0.00083  -0.00106   2.87945
    R9        2.05075  -0.00042  -0.00013  -0.00029  -0.00042   2.05033
   R10        2.04643   0.00003   0.00000   0.00004   0.00004   2.04647
   R11        2.05227  -0.00081  -0.00008  -0.00045  -0.00053   2.05174
   R12        2.05797  -0.00109   0.00004  -0.00050  -0.00046   2.05751
   R13        2.86138   0.00030  -0.00036   0.00017  -0.00019   2.86119
   R14        2.77689  -0.00134  -0.00010  -0.00067  -0.00076   2.77613
   R15        4.27338   0.00009  -0.00012   0.00089   0.00077   4.27415
   R16        4.33770  -0.00020   0.00252   0.00438   0.00691   4.34461
   R17        4.39351  -0.00013  -0.00673  -0.00536  -0.01209   4.38142
   R18        3.94842   0.00014   0.00059  -0.00359  -0.00300   3.94542
   R19        3.86785   0.00002  -0.00055  -0.00198  -0.00253   3.86532
   R20        3.88745  -0.00021   0.00196   0.00253   0.00448   3.89193
   R21        1.80471  -0.00096   0.00002  -0.00026  -0.00025   1.80447
   R22        1.80531  -0.00136   0.00003  -0.00039  -0.00036   1.80495
   R23        1.80272   0.00035  -0.00002   0.00012   0.00010   1.80282
   R24        1.80177   0.00071   0.00003   0.00021   0.00023   1.80200
   R25        1.91971  -0.00168  -0.00008  -0.00053  -0.00061   1.91909
   R26        1.92356  -0.00198   0.00043  -0.00063  -0.00020   1.92336
   R27        1.93797  -0.00041   0.00034  -0.00024   0.00010   1.93808
   R28        2.26971   0.00028   0.00052   0.00045   0.00097   2.27068
   R29        2.46141  -0.00238  -0.00033  -0.00091  -0.00124   2.46017
   R30        1.81016  -0.00063   0.00006  -0.00013  -0.00007   1.81008
   R31        2.30528  -0.00142   0.00014  -0.00038  -0.00023   2.30505
   R32        2.44639  -0.00064  -0.00021   0.00000  -0.00021   2.44619
   R33        1.90442  -0.00024   0.00005  -0.00001   0.00004   1.90446
   R34        1.91068  -0.00073   0.00002  -0.00026  -0.00024   1.91044
   R35        1.81135  -0.00060   0.00004  -0.00020  -0.00017   1.81118
    A1        1.91176  -0.00004   0.00005   0.00019   0.00024   1.91201
    A2        1.93240   0.00006  -0.00141  -0.00025  -0.00165   1.93074
    A3        1.94744  -0.00015   0.00157  -0.00054   0.00103   1.94848
    A4        1.86461   0.00009  -0.00060   0.00082   0.00021   1.86482
    A5        1.90654   0.00004   0.00005   0.00000   0.00005   1.90659
    A6        1.89906   0.00000   0.00025  -0.00015   0.00010   1.89916
    A7        1.92310  -0.00016  -0.00306   0.00022  -0.00283   1.92027
    A8        1.92731   0.00074   0.00272   0.00047   0.00319   1.93051
    A9        2.00825  -0.00035   0.00291  -0.00238   0.00052   2.00878
   A10        1.86020  -0.00026   0.00019   0.00028   0.00048   1.86067
   A11        1.85458   0.00056  -0.00185   0.00227   0.00042   1.85500
   A12        1.88336  -0.00055  -0.00122  -0.00064  -0.00187   1.88149
   A13        1.93790   0.00023  -0.00029   0.00000  -0.00028   1.93761
   A14        1.89871   0.00004   0.00000   0.00010   0.00010   1.89881
   A15        1.95934  -0.00044   0.00031   0.00002   0.00032   1.95966
   A16        1.90018  -0.00009   0.00003  -0.00021  -0.00018   1.90001
   A17        1.89931   0.00008  -0.00014  -0.00009  -0.00023   1.89908
   A18        1.86627   0.00018   0.00010   0.00018   0.00027   1.86654
   A19        1.91041   0.00016   0.00027   0.00058   0.00085   1.91126
   A20        1.98712   0.00005   0.00004   0.00055   0.00059   1.98771
   A21        1.97754  -0.00032   0.00016  -0.00046  -0.00030   1.97724
   A22        1.82428  -0.00008  -0.00018  -0.00052  -0.00069   1.82359
   A23        1.87987  -0.00007  -0.00056  -0.00068  -0.00125   1.87862
   A24        1.87566   0.00026   0.00020   0.00046   0.00065   1.87631
   A25        1.62815   0.00018   0.00012   0.00338   0.00350   1.63165
   A26        1.64987  -0.00009   0.00252   0.00074   0.00327   1.65313
   A27        1.73178   0.00009   0.00050   0.00084   0.00132   1.73309
   A28        1.72243  -0.00006   0.00012  -0.00078  -0.00068   1.72174
   A29        1.57843  -0.00027   0.00082   0.00127   0.00209   1.58052
   A30        1.63599   0.00021  -0.00314  -0.00803  -0.01115   1.62484
   A31        1.49361  -0.00005  -0.00145  -0.00468  -0.00613   1.48747
   A32        1.50512   0.00027  -0.00337   0.00238  -0.00101   1.50411
   A33        1.52134  -0.00025   0.00481   0.00308   0.00788   1.52923
   A34        1.51298  -0.00004  -0.00110   0.00042  -0.00068   1.51230
   A35        2.81586  -0.00004   0.00006   0.00156   0.00154   2.81740
   A36        1.44669  -0.00012  -0.00008  -0.00034  -0.00039   1.44629
   A37        1.38429   0.00007  -0.00046   0.00028  -0.00019   1.38410
   A38        1.99438   0.00010  -0.00046  -0.00046  -0.00092   1.99345
   A39        2.20727   0.00016   0.00156   0.00032   0.00187   2.20914
   A40        1.86140  -0.00022  -0.00017  -0.00066  -0.00084   1.86056
   A41        1.99481   0.00001   0.00122  -0.00004   0.00117   1.99598
   A42        2.14984  -0.00015  -0.00621  -0.00231  -0.00854   2.14130
   A43        1.85485   0.00010   0.00033   0.00022   0.00053   1.85538
   A44        1.92281   0.00030   0.00022  -0.00007   0.00015   1.92296
   A45        1.95315  -0.00061   0.00140  -0.00048   0.00091   1.95406
   A46        1.97025   0.00015  -0.00238   0.00006  -0.00233   1.96793
   A47        1.86895   0.00010   0.00059  -0.00003   0.00056   1.86951
   A48        1.87969  -0.00008  -0.00086   0.00094   0.00008   1.87976
   A49        1.86433   0.00016   0.00112  -0.00037   0.00076   1.86509
   A50        2.11017   0.00071  -0.00102   0.00027  -0.00075   2.10942
   A51        2.07043  -0.00070   0.00099   0.00002   0.00101   2.07144
   A52        2.10240   0.00000   0.00000  -0.00027  -0.00027   2.10213
   A53        2.83807  -0.00052  -0.03592  -0.02289  -0.05881   2.77925
   A54        2.00092  -0.00050   0.00018   0.00049   0.00066   2.00159
   A55        2.10921   0.00015  -0.00028   0.00006  -0.00023   2.10898
   A56        2.09951   0.00046   0.00003   0.00007   0.00011   2.09962
   A57        2.07383  -0.00061   0.00023  -0.00016   0.00007   2.07390
   A58        1.96962  -0.00032  -0.00044  -0.00101  -0.00148   1.96814
   A59        1.92720   0.00003  -0.00041  -0.00046  -0.00087   1.92633
   A60        1.92629  -0.00002   0.00027   0.00005   0.00032   1.92661
   A61        1.94889   0.00018  -0.00106  -0.00100  -0.00206   1.94683
   A62        1.82250   0.00022   0.00180   0.00259   0.00440   1.82690
   A63        1.86377  -0.00006   0.00001   0.00006   0.00006   1.86383
   A64        2.02288  -0.00018  -0.00059  -0.00176  -0.00238   2.02050
   A65        1.98113  -0.00019  -0.00005  -0.00003  -0.00008   1.98105
   A66        3.12176   0.00013  -0.00133  -0.00131  -0.00264   3.11912
   A67        3.27802   0.00009   0.00265   0.00412   0.00676   3.28478
   A68        3.10498   0.00002  -0.00038  -0.00045  -0.00083   3.10415
   A69        3.10480   0.00003  -0.00211   0.00449   0.00237   3.10717
    D1        1.07767   0.00003  -0.00439   0.00018  -0.00421   1.07346
    D2       -0.97267  -0.00001  -0.00441  -0.00059  -0.00500  -0.97768
    D3       -3.10966   0.00040  -0.00708   0.00165  -0.00544  -3.11510
    D4       -0.97422  -0.00010  -0.00284  -0.00079  -0.00363  -0.97785
    D5       -3.02457  -0.00014  -0.00287  -0.00156  -0.00442  -3.02899
    D6        1.12163   0.00027  -0.00553   0.00068  -0.00486   1.11678
    D7       -3.09220  -0.00004  -0.00326  -0.00005  -0.00331  -3.09551
    D8        1.14064  -0.00008  -0.00329  -0.00082  -0.00411   1.13654
    D9       -0.99635   0.00033  -0.00595   0.00142  -0.00454  -1.00088
   D10        1.27451  -0.00017  -0.01923  -0.00947  -0.02870   1.24581
   D11       -0.80267  -0.00010  -0.02101  -0.00907  -0.03008  -0.83275
   D12       -2.90664   0.00004  -0.02179  -0.00828  -0.03006  -2.93670
   D13       -0.81422  -0.00024  -0.01718  -0.01017  -0.02735  -0.84157
   D14       -2.89140  -0.00016  -0.01896  -0.00977  -0.02873  -2.92014
   D15        1.28781  -0.00003  -0.01973  -0.00898  -0.02871   1.25910
   D16       -2.80007  -0.00050  -0.01457  -0.01261  -0.02718  -2.82726
   D17        1.40594  -0.00043  -0.01635  -0.01221  -0.02857   1.37737
   D18       -0.69804  -0.00030  -0.01712  -0.01142  -0.02855  -0.72659
   D19        2.28789   0.00004   0.01765  -0.01605   0.00159   2.28948
   D20       -0.87398   0.00003   0.01593  -0.01486   0.00108  -0.87291
   D21       -1.86211   0.00003   0.01425  -0.01562  -0.00138  -1.86349
   D22        1.25920   0.00002   0.01253  -0.01442  -0.00189   1.25731
   D23        0.12747  -0.00025   0.01300  -0.01450  -0.00150   0.12598
   D24       -3.03440  -0.00026   0.01129  -0.01330  -0.00201  -3.03641
   D25       -3.07675  -0.00007  -0.00062  -0.00155  -0.00217  -3.07892
   D26       -1.04251  -0.00003  -0.00063  -0.00147  -0.00210  -1.04461
   D27        1.10805   0.00011  -0.00020  -0.00078  -0.00098   1.10707
   D28        1.11565  -0.00013  -0.00048  -0.00136  -0.00184   1.11380
   D29       -3.13329  -0.00009  -0.00050  -0.00128  -0.00178  -3.13507
   D30       -0.98274   0.00004  -0.00006  -0.00059  -0.00066  -0.98340
   D31       -0.94627  -0.00012  -0.00079  -0.00165  -0.00244  -0.94872
   D32        1.08797  -0.00008  -0.00080  -0.00157  -0.00238   1.08560
   D33       -3.04466   0.00006  -0.00037  -0.00088  -0.00126  -3.04591
   D34        2.42945  -0.00018   0.00025   0.00100   0.00125   2.43070
   D35       -0.75090  -0.00018  -0.00033   0.00022  -0.00011  -0.75100
   D36       -1.76992  -0.00001   0.00049   0.00167   0.00216  -1.76776
   D37        1.33292   0.00000  -0.00009   0.00089   0.00080   1.33372
   D38        0.22435  -0.00001  -0.00014   0.00085   0.00070   0.22505
   D39       -2.95600   0.00000  -0.00072   0.00008  -0.00065  -2.95665
   D40       -2.55818  -0.00002  -0.00404  -0.00556  -0.00960  -2.56778
   D41        1.53014  -0.00004  -0.00197  -0.00310  -0.00507   1.52507
   D42       -0.52649   0.00003  -0.00188  -0.00292  -0.00480  -0.53129
   D43        1.60934   0.00002  -0.00409  -0.00552  -0.00962   1.59973
   D44       -0.58553   0.00000  -0.00202  -0.00306  -0.00508  -0.59061
   D45       -2.64215   0.00007  -0.00194  -0.00288  -0.00482  -2.64697
   D46       -0.34742   0.00001  -0.00372  -0.00481  -0.00854  -0.35597
   D47       -2.54229   0.00000  -0.00165  -0.00236  -0.00401  -2.54630
   D48        1.68426   0.00007  -0.00156  -0.00217  -0.00374   1.68052
   D49       -0.26085   0.00005   0.00146   0.02216   0.02361  -0.23724
   D50       -2.64132   0.00008   0.00026   0.02368   0.02394  -2.61738
   D51        1.47164   0.00013   0.00201   0.02313   0.02512   1.49676
   D52       -0.90883   0.00016   0.00081   0.02465   0.02546  -0.88337
   D53       -1.98765   0.00008   0.00155   0.02324   0.02482  -1.96283
   D54        1.91507   0.00011   0.00034   0.02476   0.02515   1.94022
   D55        2.91736   0.00003   0.00185   0.02261   0.02444   2.94179
   D56        0.53689   0.00006   0.00064   0.02412   0.02477   0.56166
   D57        0.01754   0.00004   0.00160   0.01742   0.01903   0.03658
   D58        2.30711   0.00006  -0.00451   0.01788   0.01338   2.32049
   D59       -2.35647   0.00004   0.00120   0.01441   0.01557  -2.34090
   D60       -0.06691   0.00006  -0.00491   0.01488   0.00992  -0.05699
   D61        0.27772   0.00000  -0.00008  -0.00524  -0.00534   0.27239
   D62        2.57266   0.00000  -0.00533  -0.00764  -0.01297   2.55968
   D63       -1.44964  -0.00012  -0.00022  -0.00621  -0.00641  -1.45605
   D64        0.84530  -0.00012  -0.00547  -0.00861  -0.01405   0.83125
   D65        1.99685  -0.00007   0.00027  -0.00583  -0.00554   1.99131
   D66       -1.99140  -0.00007  -0.00497  -0.00823  -0.01318  -2.00458
   D67       -2.89968   0.00001  -0.00037  -0.00572  -0.00611  -2.90579
   D68       -0.60474   0.00001  -0.00562  -0.00812  -0.01375  -0.61849
   D69        1.72352   0.00010  -0.00012  -0.00678  -0.00690   1.71662
   D70        0.09338  -0.00004  -0.00039  -0.01042  -0.01081   0.08257
   D71       -2.91929   0.00005   0.00188  -0.00570  -0.00382  -2.92311
   D72       -1.70557   0.00013   0.00714   0.01034   0.01749  -1.68807
   D73       -1.39868  -0.00002   0.00118  -0.00554  -0.00436  -1.40303
   D74       -2.82754  -0.00008   0.00554   0.00618   0.01171  -2.81583
   D75       -0.64440  -0.00016   0.00379   0.00398   0.00777  -0.63663
   D76        1.36315  -0.00002   0.00431   0.00502   0.00933   1.37248
   D77       -1.18860   0.00013   0.00518   0.00828   0.01346  -1.17514
   D78        0.99454   0.00005   0.00343   0.00608   0.00951   1.00405
   D79        3.00209   0.00019   0.00395   0.00712   0.01107   3.01316
   D80        1.81235   0.00004   0.00227   0.00493   0.00720   1.81955
   D81       -2.28769  -0.00003   0.00052   0.00274   0.00326  -2.28444
   D82       -0.28015   0.00010   0.00104   0.00378   0.00482  -0.27533
   D83        0.60112  -0.00012  -0.00173  -0.01099  -0.01273   0.58839
   D84        2.78426  -0.00019  -0.00348  -0.01319  -0.01668   2.76758
   D85       -1.49138  -0.00006  -0.00296  -0.01215  -0.01512  -1.50649
   D86        0.29111   0.00004   0.00427   0.00509   0.00936   0.30047
   D87        2.47425  -0.00003   0.00252   0.00289   0.00541   2.47967
   D88       -1.80138   0.00010   0.00304   0.00393   0.00697  -1.79441
   D89        1.47872   0.00013  -0.00744  -0.01217  -0.01960   1.45912
   D90       -1.70457   0.00016  -0.00969  -0.00789  -0.01759  -1.72216
   D91        3.06688  -0.00012  -0.00643  -0.01026  -0.01667   3.05021
   D92       -0.17325  -0.00009  -0.00456  -0.00485  -0.00942  -0.18267
   D93        1.62060   0.00007  -0.00470   0.02004   0.01534   1.63594
   D94       -1.50034   0.00009  -0.00296   0.01882   0.01585  -1.48449
   D95        0.00470   0.00035   0.00673   0.00369   0.01042   0.01512
   D96        3.12611   0.00035   0.00501   0.00489   0.00990   3.13601
   D97        0.01467   0.00015   0.00387   0.00354   0.00741   0.02208
   D98       -3.08872   0.00012   0.00445   0.00430   0.00874  -3.07998
   D99        0.03801   0.00002  -0.00024   0.00110   0.00086   0.03887
   D100      -3.14156   0.00004  -0.00082   0.00035  -0.00048   3.14115
         Item               Value     Threshold  Converged?
 Maximum Force            0.002378     0.000450     NO 
 RMS     Force            0.000413     0.000300     NO 
 Maximum Displacement     0.197444     0.001800     NO 
 RMS     Displacement     0.042305     0.001200     NO 
 Predicted change in Energy=-1.135596D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar 23 16:59:08 2021, MaxMem=   805306368 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.543216   -1.452277   -0.406514
      2          6           0        3.184089   -1.233630    0.236240
      3          1           0        4.809429   -2.500856   -0.344020
      4          1           0        5.309350   -0.901826    0.124838
      5          1           0        4.548243   -1.143961   -1.445115
      6          1           0        3.221182   -1.507274    1.287242
      7          6           0       -4.165758   -1.345038   -0.332195
      8          6           0       -2.926294   -0.793893    0.361889
      9          1           0       -3.981486   -1.503621   -1.389594
     10          1           0       -4.973862   -0.632802   -0.220595
     11          1           0       -4.503410   -2.278274    0.108117
     12          1           0       -3.117332   -0.704265    1.430033
     13         29           0       -0.499293    0.810221   -0.089812
     14         17           0       -0.465296    3.068655   -0.208093
     15          8           0       -0.417949    0.789306    2.207721
     16          8           0       -0.506678    0.499032   -2.387369
     17          1           0       -0.261749    1.272039   -2.889971
     18          1           0       -0.077204   -0.241080   -2.808200
     19          1           0       -0.185005    1.628588    2.599055
     20          1           0       -0.025604    0.113707    2.757193
     21          7           0        2.157330   -2.110108   -0.396321
     22          6           0        2.669512    0.196105    0.185893
     23          8           0        1.552535    0.436423   -0.186172
     24          8           0        3.455715    1.157319    0.576801
     25          1           0        4.325162    0.872562    0.860456
     26          1           0        2.309255   -3.077663   -0.127844
     27          1           0        2.197726   -2.071374   -1.412577
     28          1           0        1.200368   -1.858270   -0.126828
     29          6           0       -1.717079   -1.700234    0.268200
     30          7           0       -2.525093    0.530511   -0.131198
     31          8           0       -0.605309   -1.240600    0.066790
     32          8           0       -1.842125   -2.976393    0.445475
     33          1           0       -2.746656   -3.254374    0.597615
     34          1           0       -3.009146    1.254878    0.375397
     35          1           0       -2.778294    0.635566   -1.104281
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519265   0.000000
     3  H    1.083649   2.141096   0.000000
     4  H    1.082723   2.153889   1.739726   0.000000
     5  H    1.083409   2.167006   1.766860   1.761438   0.000000
     6  H    2.149328   1.086675   2.484099   2.465400   3.059226
     7  C    8.709952   7.372637   9.049311   9.496472   8.787084
     8  C    7.537738   6.127473   7.953203   8.239761   7.697825
     9  H    8.581354   7.352666   8.908865   9.432671   8.537489
    10  H    9.554103   8.192793   9.960805  10.292529   9.614116
    11  H    9.098822   7.759209   9.326464   9.908841   9.253735
    12  H    7.913055   6.435315   8.319167   8.529451   8.198833
    13  Cu   5.535892   4.225037   6.261819   6.059497   5.579722
    14  Cl   6.750066   5.659072   7.672070   7.015846   6.664228
    15  O    6.039212   4.577520   6.682966   6.324578   6.460944
    16  O    5.764792   4.848423   6.437049   6.488433   5.398101
    17  H    6.056166   5.284446   6.814209   6.697156   5.573212
    18  H    5.346343   4.570537   5.920976   6.168813   4.905911
    19  H    6.393845   5.012583   7.117469   6.535494   6.815129
    20  H    5.773688   4.297982   6.311181   6.035092   6.337287
    21  N    2.474934   1.490832   2.681240   3.415667   2.783860
    22  C    2.564932   1.520351   3.483339   2.859707   2.825880
    23  O    3.543996   2.372652   4.388608   4.000162   3.613422
    24  O    2.993252   2.430309   4.007830   2.807189   3.252331
    25  H    2.656621   2.475427   3.614585   2.158289   3.071122
    26  H    2.776711   2.073246   2.574938   3.714658   3.238437
    27  H    2.626170   2.096026   2.854340   3.662470   2.527070
    28  H    3.379007   2.111194   3.672248   4.226328   3.668295
    29  C    6.301430   4.923432   6.603871   7.073097   6.519137
    30  N    7.346308   5.986815   7.939123   7.968414   7.386631
    31  O    5.174567   3.793191   5.574621   5.924637   5.371620
    32  O    6.619774   5.323892   6.715103   7.453202   6.911508
    33  H    7.576152   6.275965   7.651724   8.405786   7.863978
    34  H    8.060909   6.675942   8.703632   8.597181   8.135283
    35  H    7.645292   6.390689   8.245525   8.323718   7.547254
                    6          7          8          9         10
     6  H    0.000000
     7  C    7.564111   0.000000
     8  C    6.257527   1.523740   0.000000
     9  H    7.684002   1.084987   2.164448   0.000000
    10  H    8.378367   1.082944   2.134895   1.763433   0.000000
    11  H    7.852012   1.085732   2.180615   1.765115   1.742687
    12  H    6.390773   2.148309   1.088788   3.055491   2.485233
    13  Cu   4.594453   4.259912   2.944070   4.378238   4.703317
    14  Cl   6.063437   5.761033   4.615265   5.887720   5.833362
    15  O    4.400549   5.005263   3.493624   5.558505   5.354946
    16  O    5.605798   4.584016   3.883892   4.132852   5.092317
    17  H    6.107741   5.350944   4.684279   4.877691   5.740906
    18  H    5.408812   4.905670   4.297951   4.341644   5.552154
    19  H    4.812130   5.768974   4.288122   6.335086   5.999788
    20  H    3.915349   5.367786   3.869783   5.954880   5.823209
    21  N    2.080763   6.369528   5.305708   6.248158   7.284725
    22  C    2.102096   7.025984   5.685430   7.043224   7.698928
    23  O    2.955214   5.991144   4.676961   5.986434   6.613493
    24  O    2.767632   8.073098   6.677084   8.139980   8.654372
    25  H    2.657919   8.856403   7.457161   8.928010   9.481911
    26  H    2.302217   6.705933   5.732923   6.606288   7.683082
    27  H    2.941886   6.495285   5.571021   6.205283   7.410938
    28  H    2.491281   5.394524   4.289648   5.345275   6.295370
    29  C    5.045999   2.546108   1.514078   2.813268   3.461932
    30  N    6.259729   2.499973   1.469062   2.800416   2.712519
    31  O    4.025252   3.584256   2.381932   3.686299   4.419985
    32  O    5.338910   2.943698   2.438383   3.180157   3.967852
    33  H    6.256440   2.554204   2.478265   2.922146   3.535895
    34  H    6.875895   2.932235   2.050491   3.416132   2.789024
    35  H    6.804768   2.538497   2.053026   2.470869   2.685177
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.479148   0.000000
    13  Cu   5.060724   3.384927   0.000000
    14  Cl   6.707906   4.894046   2.261785   0.000000
    15  O    5.523528   3.181544   2.299068   3.321721   0.000000
    16  O    5.469437   4.778703   2.318547   3.369558   4.605104
    17  H    6.291657   5.542795   2.847910   3.234460   5.122880
    18  H    5.678588   5.236367   2.945000   4.226762   5.131985
    19  H    6.333795   3.925221   2.828164   3.167403   0.954882
    20  H    5.726249   3.462545   2.968999   4.209272   0.955138
    21  N    6.681930   5.756216   3.959788   5.808028   4.671156
    22  C    7.588109   5.987163   3.239518   4.270104   3.737926
    23  O    6.643091   5.071583   2.087824   3.316740   3.120587
    24  O    8.681626   6.884654   4.025784   4.432109   4.219077
    25  H    9.404119   7.628992   4.917546   5.377091   4.931446
    26  H    6.863461   6.124365   4.796356   6.744019   5.276926
    27  H    6.874630   6.180556   4.162597   5.912899   5.303943
    28  H    5.724044   4.732661   3.164026   5.201502   3.883133
    29  C    2.850157   2.074252   2.813105   4.953395   3.412812
    30  N    3.443876   2.076743   2.045438   3.269687   3.158729
    31  O    4.034063   2.907980   2.059522   4.320283   2.956215
    32  O    2.771933   2.785332   4.053169   6.234213   4.394801
    33  H    2.068468   2.708020   4.695118   6.770116   4.936260
    34  H    3.845443   2.227601   2.591043   3.178273   3.207564
    35  H    3.596720   2.886666   2.500699   3.474628   4.069917
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954013   0.000000
    18  H    0.953578   1.526523   0.000000
    19  H    5.122871   5.501130   5.722385   0.000000
    20  H    5.181354   5.769572   5.576930   1.531430   0.000000
    21  N    4.227153   4.848624   3.782007   5.332604   4.433419
    22  C    4.098979   4.383020   4.086585   4.002953   3.725859
    23  O    3.014888   3.361608   3.160711   3.492534   3.355305
    24  O    4.992015   5.084408   5.088740   4.191235   4.238257
    25  H    5.833916   5.938437   5.837813   4.892434   4.806520
    26  H    5.082094   5.758412   4.574461   5.983821   4.894880
    27  H    3.856295   4.405693   3.236209   5.954857   5.206224
    28  H    3.685231   4.423978   3.381901   4.637658   3.702604
    29  C    3.654297   4.574543   3.779227   4.342948   3.513767
    30  N    3.027424   3.644642   3.708618   3.759796   3.842392
    31  O    3.009808   3.895360   3.089256   3.849839   3.067324
    32  O    4.678355   5.627785   4.602530   5.346943   4.265268
    33  H    5.292985   6.231086   5.273091   5.866101   4.838582
    34  H    3.803489   4.267449   4.579243   3.613874   3.984564
    35  H    2.612508   3.150681   3.311757   4.628816   4.770810
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.433089   0.000000
    23  O    2.625788   1.201592   0.000000
    24  O    3.648130   1.301867   2.173457   0.000000
    25  H    3.895549   1.911493   2.995514   0.957854   0.000000
    26  H    1.015541   3.308439   3.595112   4.443644   4.543665
    27  H    1.017796   2.814098   2.865203   3.995576   4.284789
    28  H    1.025585   2.544923   2.322318   3.830856   4.265736
    29  C    3.952294   4.779650   3.932192   5.917655   6.593839
    30  N    5.382215   5.215006   4.079084   6.055098   6.930105
    31  O    2.933035   3.578095   2.744575   4.743632   5.422629
    32  O    4.177884   5.521503   4.854896   6.721007   7.281627
    33  H    5.132868   6.435075   5.720083   7.611365   8.192148
    34  H    6.213788   5.779625   4.668422   6.468733   7.360266
    35  H    5.692128   5.615716   4.431553   6.477742   7.373971
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.635724   0.000000
    28  H    1.648196   1.641124   0.000000
    29  C    4.273818   4.276501   2.948308   0.000000
    30  N    6.032399   5.542270   4.425534   2.405957   0.000000
    31  O    3.450705   3.276541   1.918196   1.219779   2.619465
    32  O    4.192005   4.537821   3.291579   1.294467   3.619029
    33  H    5.110749   5.466926   4.248874   1.893117   3.860778
    34  H    6.878194   6.432133   5.259651   3.227014   1.007797
    35  H    6.373747   5.673037   4.796289   2.909613   1.010959
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.164738   0.000000
    33  H    2.987043   0.958435   0.000000
    34  H    3.478661   4.389818   4.522349   0.000000
    35  H    3.100527   4.040347   4.246067   1.620583   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.64D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.549559   -1.422472    0.424547
      2          6           0       -3.192132   -1.220979   -0.227342
      3          1           0       -4.821514   -2.470470    0.379435
      4          1           0       -5.315124   -0.876256   -0.111968
      5          1           0       -4.548433   -1.098118    1.458263
      6          1           0       -3.235251   -1.510634   -1.273814
      7          6           0        4.159448   -1.362462    0.311194
      8          6           0        2.919855   -0.815563   -0.386011
      9          1           0        3.978977   -1.503706    1.371703
     10          1           0        4.970765   -0.656320    0.185115
     11          1           0        4.490292   -2.304166   -0.116065
     12          1           0        3.106686   -0.743467   -1.456224
     13         29           0        0.503264    0.808156    0.051220
     14         17           0        0.481579    3.068297    0.134672
     15          8           0        0.411764    0.752162   -2.245344
     16          8           0        0.519073    0.532481    2.353266
     17          1           0        0.280384    1.314450    2.844888
     18          1           0        0.087584   -0.198755    2.787342
     19          1           0        0.181497    1.586516   -2.648620
     20          1           0        0.013496    0.070237   -2.782604
     21          7           0       -2.167208   -2.092994    0.414296
     22          6           0       -2.669881    0.206622   -0.201342
     23          8           0       -1.550048    0.446751    0.162161
     24          8           0       -3.452755    1.165825   -0.603704
     25          1           0       -4.324910    0.881320   -0.879182
     26          1           0       -2.325357   -3.063765    0.161484
     27          1           0       -2.202956   -2.038344    1.429995
     28          1           0       -1.210132   -1.850416    0.136832
     29          6           0        1.706345   -1.713939   -0.273114
     30          7           0        2.527737    0.518407    0.088234
     31          8           0        0.597883   -1.245372   -0.074072
     32          8           0        1.823948   -2.993329   -0.431149
     33          1           0        2.726341   -3.278409   -0.582849
     34          1           0        3.013346    1.232288   -0.431586
     35          1           0        2.785737    0.637150    1.058479
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4883361      0.2943036      0.2209334
 Leave Link  202 at Tue Mar 23 16:59:08 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1976.6693073000 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      34 ( 97.14%)
 GePol: Number of points                             =    2666
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.13D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     177
 GePol: Fraction of low-weight points (<1% of avg)   =       6.64%
 GePol: Cavity surface area                          =    352.762 Ang**2
 GePol: Cavity volume                                =    365.522 Ang**3
 Leave Link  301 at Tue Mar 23 16:59:08 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  8.34D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   538   538   538   545   545 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar 23 16:59:10 2021, MaxMem=   805306368 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar 23 16:59:10 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/jdb488/Gau-12300.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999988    0.004329   -0.001396    0.001731 Ang=   0.56 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77838912448    
 Leave Link  401 at Tue Mar 23 16:59:21 2021, MaxMem=   805306368 cpu:        45.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21322668.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.22D-15 for   2666.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.78D-15 for   1915   1141.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   2666.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.61D-13 for   2306   2053.
 E= -2901.18926504940    
 DIIS: error= 1.49D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.18926504940     IErMin= 1 ErrMin= 1.49D-03
 ErrMax= 1.49D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-02 BMatP= 1.69D-02
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.49D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.432 Goal=   None    Shift=    0.000
 Gap=     0.431 Goal=   None    Shift=    0.000
 GapD=    0.431 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=5.96D-04 MaxDP=6.19D-02              OVMax= 1.39D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.93D-04    CP:  9.96D-01
 E= -2901.19554765851     Delta-E=       -0.006282609106 Rises=F Damp=F
 DIIS: error= 3.48D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.19554765851     IErMin= 2 ErrMin= 3.48D-04
 ErrMax= 3.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-04 BMatP= 1.69D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.48D-03
 Coeff-Com: -0.137D+00 0.114D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.137D+00 0.114D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.49D-05 MaxDP=8.66D-03 DE=-6.28D-03 OVMax= 4.08D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.58D-05    CP:  9.98D-01  1.08D+00
 E= -2901.19578579085     Delta-E=       -0.000238132341 Rises=F Damp=F
 DIIS: error= 1.33D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.19578579085     IErMin= 3 ErrMin= 1.33D-04
 ErrMax= 1.33D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-05 BMatP= 4.69D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03
 Coeff-Com: -0.487D-01 0.326D+00 0.722D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.486D-01 0.326D+00 0.723D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.59D-05 MaxDP=1.19D-03 DE=-2.38D-04 OVMax= 1.25D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.59D-05    CP:  9.97D-01  1.08D+00  1.02D+00
 E= -2901.19579827684     Delta-E=       -0.000012485992 Rises=F Damp=F
 DIIS: error= 7.96D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.19579827684     IErMin= 4 ErrMin= 7.96D-05
 ErrMax= 7.96D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-05 BMatP= 7.16D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.288D-02-0.651D-01 0.384D+00 0.678D+00
 Coeff:      0.288D-02-0.651D-01 0.384D+00 0.678D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.60D-06 MaxDP=1.44D-03 DE=-1.25D-05 OVMax= 6.39D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.25D-06    CP:  9.98D-01  1.08D+00  1.09D+00  7.96D-01
 E= -2901.19580500539     Delta-E=       -0.000006728551 Rises=F Damp=F
 DIIS: error= 8.01D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.19580500539     IErMin= 4 ErrMin= 7.96D-05
 ErrMax= 8.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-06 BMatP= 2.97D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.394D-02-0.435D-01 0.855D-01 0.221D+00 0.733D+00
 Coeff:      0.394D-02-0.435D-01 0.855D-01 0.221D+00 0.733D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.40D-06 MaxDP=6.66D-04 DE=-6.73D-06 OVMax= 5.30D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.05D-06    CP:  9.98D-01  1.08D+00  1.09D+00  8.33D-01  1.02D+00
 E= -2901.19580618739     Delta-E=       -0.000001181999 Rises=F Damp=F
 DIIS: error= 7.35D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.19580618739     IErMin= 6 ErrMin= 7.35D-05
 ErrMax= 7.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-07 BMatP= 1.71D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.781D-03-0.183D-02-0.525D-01-0.706D-01 0.265D+00 0.859D+00
 Coeff:      0.781D-03-0.183D-02-0.525D-01-0.706D-01 0.265D+00 0.859D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.89D-06 MaxDP=2.06D-04 DE=-1.18D-06 OVMax= 6.46D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.47D-06    CP:  9.98D-01  1.08D+00  1.10D+00  8.43D-01  1.17D+00
                    CP:  1.12D+00
 E= -2901.19580730511     Delta-E=       -0.000001117720 Rises=F Damp=F
 DIIS: error= 6.72D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.19580730511     IErMin= 7 ErrMin= 6.72D-05
 ErrMax= 6.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-07 BMatP= 8.50D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-02 0.188D-01-0.408D-01-0.991D-01-0.268D+00 0.886D-01
 Coeff-Com:  0.130D+01
 Coeff:     -0.157D-02 0.188D-01-0.408D-01-0.991D-01-0.268D+00 0.886D-01
 Coeff:      0.130D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.21D-06 MaxDP=3.15D-04 DE=-1.12D-06 OVMax= 9.76D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.20D-06    CP:  9.98D-01  1.08D+00  1.09D+00  8.55D-01  1.34D+00
                    CP:  1.42D+00  1.91D+00
 E= -2901.19580873710     Delta-E=       -0.000001431986 Rises=F Damp=F
 DIIS: error= 5.67D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.19580873710     IErMin= 8 ErrMin= 5.67D-05
 ErrMax= 5.67D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-07 BMatP= 5.53D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.977D-03 0.343D-02 0.531D-01 0.705D-01-0.294D+00-0.888D+00
 Coeff-Com: -0.971D-01 0.215D+01
 Coeff:     -0.977D-03 0.343D-02 0.531D-01 0.705D-01-0.294D+00-0.888D+00
 Coeff:     -0.971D-01 0.215D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.60D-06 MaxDP=6.72D-04 DE=-1.43D-06 OVMax= 2.05D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.77D-06    CP:  9.98D-01  1.08D+00  1.09D+00  8.77D-01  1.57D+00
                    CP:  1.96D+00  3.00D+00  3.00D+00
 E= -2901.19581099675     Delta-E=       -0.000002259653 Rises=F Damp=F
 DIIS: error= 3.45D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.19581099675     IErMin= 9 ErrMin= 3.45D-05
 ErrMax= 3.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-07 BMatP= 3.92D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.132D-02-0.198D-01 0.638D-01 0.135D+00 0.165D+00-0.481D+00
 Coeff-Com: -0.146D+01 0.953D+00 0.164D+01
 Coeff:      0.132D-02-0.198D-01 0.638D-01 0.135D+00 0.165D+00-0.481D+00
 Coeff:     -0.146D+01 0.953D+00 0.164D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.99D-06 MaxDP=8.75D-04 DE=-2.26D-06 OVMax= 2.61D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.75D-06    CP:  9.98D-01  1.08D+00  1.09D+00  8.98D-01  1.83D+00
                    CP:  2.51D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19581233822     Delta-E=       -0.000001341466 Rises=F Damp=F
 DIIS: error= 5.54D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.19581233822     IErMin=10 ErrMin= 5.54D-06
 ErrMax= 5.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 1.75D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.564D-03-0.714D-02 0.147D-01 0.356D-01 0.892D-01-0.538D-01
 Coeff-Com: -0.462D+00 0.323D-01 0.564D+00 0.786D+00
 Coeff:      0.564D-03-0.714D-02 0.147D-01 0.356D-01 0.892D-01-0.538D-01
 Coeff:     -0.462D+00 0.323D-01 0.564D+00 0.786D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=9.21D-07 MaxDP=1.22D-04 DE=-1.34D-06 OVMax= 3.75D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.32D-07    CP:  9.98D-01  1.08D+00  1.09D+00  9.05D-01  1.87D+00
                    CP:  2.57D+00  3.00D+00  3.00D+00  3.00D+00  1.16D+00
 E= -2901.19581238757     Delta-E=       -0.000000049354 Rises=F Damp=F
 DIIS: error= 4.30D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.19581238757     IErMin=11 ErrMin= 4.30D-06
 ErrMax= 4.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 2.28D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.240D-04 0.104D-02-0.703D-02-0.131D-01 0.377D-02 0.823D-01
 Coeff-Com:  0.120D+00-0.203D+00-0.120D+00 0.379D+00 0.757D+00
 Coeff:     -0.240D-04 0.104D-02-0.703D-02-0.131D-01 0.377D-02 0.823D-01
 Coeff:      0.120D+00-0.203D+00-0.120D+00 0.379D+00 0.757D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.45D-07 MaxDP=3.01D-05 DE=-4.94D-08 OVMax= 1.07D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.09D-07    CP:  9.98D-01  1.08D+00  1.09D+00  9.05D-01  1.88D+00
                    CP:  2.59D+00  3.00D+00  3.00D+00  3.00D+00  1.21D+00
                    CP:  1.27D+00
 E= -2901.19581240062     Delta-E=       -0.000000013045 Rises=F Damp=F
 DIIS: error= 4.11D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.19581240062     IErMin=12 ErrMin= 4.11D-06
 ErrMax= 4.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-09 BMatP= 1.03D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-03 0.210D-02-0.657D-02-0.141D-01-0.182D-01 0.520D-01
 Coeff-Com:  0.155D+00-0.103D+00-0.176D+00 0.389D-02 0.362D+00 0.743D+00
 Coeff:     -0.138D-03 0.210D-02-0.657D-02-0.141D-01-0.182D-01 0.520D-01
 Coeff:      0.155D+00-0.103D+00-0.176D+00 0.389D-02 0.362D+00 0.743D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.75D-07 MaxDP=1.95D-05 DE=-1.30D-08 OVMax= 5.00D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.83D-08    CP:  9.98D-01  1.08D+00  1.09D+00  9.05D-01  1.88D+00
                    CP:  2.60D+00  3.00D+00  3.00D+00  3.00D+00  1.22D+00
                    CP:  1.40D+00  1.47D+00
 E= -2901.19581240863     Delta-E=       -0.000000008017 Rises=F Damp=F
 DIIS: error= 3.91D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.19581240863     IErMin=13 ErrMin= 3.91D-06
 ErrMax= 3.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-09 BMatP= 5.65D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.297D-04 0.475D-04 0.213D-02 0.326D-02-0.849D-02-0.319D-01
 Coeff-Com: -0.219D-01 0.874D-01 0.137D-01-0.224D+00-0.295D+00 0.260D+00
 Coeff-Com:  0.121D+01
 Coeff:     -0.297D-04 0.475D-04 0.213D-02 0.326D-02-0.849D-02-0.319D-01
 Coeff:     -0.219D-01 0.874D-01 0.137D-01-0.224D+00-0.295D+00 0.260D+00
 Coeff:      0.121D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.44D-07 MaxDP=3.27D-05 DE=-8.02D-09 OVMax= 8.06D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.02D-07    CP:  9.98D-01  1.08D+00  1.09D+00  9.04D-01  1.88D+00
                    CP:  2.61D+00  3.00D+00  3.00D+00  3.00D+00  1.24D+00
                    CP:  1.55D+00  2.05D+00  2.48D+00
 E= -2901.19581242048     Delta-E=       -0.000000011846 Rises=F Damp=F
 DIIS: error= 3.55D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.19581242048     IErMin=14 ErrMin= 3.55D-06
 ErrMax= 3.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-09 BMatP= 4.24D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-03-0.205D-02 0.738D-02 0.149D-01 0.145D-01-0.640D-01
 Coeff-Com: -0.163D+00 0.137D+00 0.185D+00-0.104D+00-0.520D+00-0.587D+00
 Coeff-Com:  0.397D+00 0.168D+01
 Coeff:      0.122D-03-0.205D-02 0.738D-02 0.149D-01 0.145D-01-0.640D-01
 Coeff:     -0.163D+00 0.137D+00 0.185D+00-0.104D+00-0.520D+00-0.587D+00
 Coeff:      0.397D+00 0.168D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.48D-07 MaxDP=6.21D-05 DE=-1.18D-08 OVMax= 1.51D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.27D-07    CP:  9.98D-01  1.08D+00  1.09D+00  9.03D-01  1.88D+00
                    CP:  2.62D+00  3.00D+00  3.00D+00  3.00D+00  1.26D+00
                    CP:  1.76D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19581243978     Delta-E=       -0.000000019300 Rises=F Damp=F
 DIIS: error= 2.91D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.19581243978     IErMin=15 ErrMin= 2.91D-06
 ErrMax= 2.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 3.37D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.953D-04-0.111D-02 0.146D-02 0.362D-02 0.173D-01 0.302D-02
 Coeff-Com: -0.581D-01-0.318D-01 0.836D-01 0.210D+00 0.492D-01-0.626D+00
 Coeff-Com: -0.132D+01 0.104D+01 0.163D+01
 Coeff:      0.953D-04-0.111D-02 0.146D-02 0.362D-02 0.173D-01 0.302D-02
 Coeff:     -0.581D-01-0.318D-01 0.836D-01 0.210D+00 0.492D-01-0.626D+00
 Coeff:     -0.132D+01 0.104D+01 0.163D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.97D-07 MaxDP=9.86D-05 DE=-1.93D-08 OVMax= 2.40D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.37D-07    CP:  9.98D-01  1.08D+00  1.09D+00  9.02D-01  1.89D+00
                    CP:  2.64D+00  3.00D+00  3.00D+00  3.00D+00  1.30D+00
                    CP:  2.07D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19581246175     Delta-E=       -0.000000021970 Rises=F Damp=F
 DIIS: error= 1.87D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.19581246175     IErMin=16 ErrMin= 1.87D-06
 ErrMax= 1.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 2.41D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.463D-04 0.960D-03-0.425D-02-0.834D-02-0.330D-02 0.439D-01
 Coeff-Com:  0.863D-01-0.104D+00-0.892D-01 0.141D+00 0.368D+00 0.154D+00
 Coeff-Com: -0.709D+00-0.874D+00 0.668D+00 0.133D+01
 Coeff:     -0.463D-04 0.960D-03-0.425D-02-0.834D-02-0.330D-02 0.439D-01
 Coeff:      0.863D-01-0.104D+00-0.892D-01 0.141D+00 0.368D+00 0.154D+00
 Coeff:     -0.709D+00-0.874D+00 0.668D+00 0.133D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.00D-07 MaxDP=8.51D-05 DE=-2.20D-08 OVMax= 2.07D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.07D-07    CP:  9.98D-01  1.08D+00  1.09D+00  9.01D-01  1.89D+00
                    CP:  2.65D+00  3.00D+00  3.00D+00  3.00D+00  1.33D+00
                    CP:  2.32D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.90D+00
 E= -2901.19581247264     Delta-E=       -0.000000010888 Rises=F Damp=F
 DIIS: error= 9.82D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.19581247264     IErMin=17 ErrMin= 9.82D-07
 ErrMax= 9.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-10 BMatP= 1.18D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.476D-04 0.641D-03-0.146D-02-0.304D-02-0.809D-02 0.762D-02
 Coeff-Com:  0.396D-01-0.542D-02-0.535D-01-0.561D-01 0.581D-01 0.344D+00
 Coeff-Com:  0.372D+00-0.649D+00-0.562D+00 0.301D+00 0.122D+01
 Coeff:     -0.476D-04 0.641D-03-0.146D-02-0.304D-02-0.809D-02 0.762D-02
 Coeff:      0.396D-01-0.542D-02-0.535D-01-0.561D-01 0.581D-01 0.344D+00
 Coeff:      0.372D+00-0.649D+00-0.562D+00 0.301D+00 0.122D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.06D-07 MaxDP=4.32D-05 DE=-1.09D-08 OVMax= 1.05D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.72D-08    CP:  9.98D-01  1.08D+00  1.09D+00  9.01D-01  1.90D+00
                    CP:  2.66D+00  3.00D+00  3.00D+00  3.00D+00  1.34D+00
                    CP:  2.44D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.35D+00  1.50D+00
 E= -2901.19581247566     Delta-E=       -0.000000003025 Rises=F Damp=F
 DIIS: error= 5.36D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.19581247566     IErMin=18 ErrMin= 5.36D-07
 ErrMax= 5.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-10 BMatP= 4.57D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.145D-04-0.357D-03 0.181D-02 0.346D-02-0.162D-03-0.197D-01
 Coeff-Com: -0.334D-01 0.494D-01 0.314D-01-0.774D-01-0.172D+00 0.175D-01
 Coeff-Com:  0.371D+00 0.331D+00-0.444D+00-0.603D+00 0.244D+00 0.130D+01
 Coeff:      0.145D-04-0.357D-03 0.181D-02 0.346D-02-0.162D-03-0.197D-01
 Coeff:     -0.334D-01 0.494D-01 0.314D-01-0.774D-01-0.172D+00 0.175D-01
 Coeff:      0.371D+00 0.331D+00-0.444D+00-0.603D+00 0.244D+00 0.130D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.90D-07 MaxDP=2.57D-05 DE=-3.02D-09 OVMax= 6.24D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.36D-08    CP:  9.98D-01  1.08D+00  1.09D+00  9.01D-01  1.90D+00
                    CP:  2.67D+00  3.00D+00  3.00D+00  3.00D+00  1.35D+00
                    CP:  2.50D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.62D+00  1.78D+00  2.02D+00
 E= -2901.19581247660     Delta-E=       -0.000000000940 Rises=F Damp=F
 DIIS: error= 5.18D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.19581247660     IErMin=19 ErrMin= 5.18D-07
 ErrMax= 5.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-11 BMatP= 1.90D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-04-0.213D-03 0.755D-03 0.137D-02 0.168D-02-0.629D-02
 Coeff-Com: -0.146D-01 0.109D-01 0.188D-01-0.573D-02-0.487D-01-0.100D+00
 Coeff-Com:  0.264D-02 0.235D+00 0.599D-01-0.219D+00-0.278D+00 0.275D+00
 Coeff-Com:  0.107D+01
 Coeff:      0.130D-04-0.213D-03 0.755D-03 0.137D-02 0.168D-02-0.629D-02
 Coeff:     -0.146D-01 0.109D-01 0.188D-01-0.573D-02-0.487D-01-0.100D+00
 Coeff:      0.264D-02 0.235D+00 0.599D-01-0.219D+00-0.278D+00 0.275D+00
 Coeff:      0.107D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.81D-08 MaxDP=8.95D-06 DE=-9.40D-10 OVMax= 2.18D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.64D-08    CP:  9.98D-01  1.08D+00  1.09D+00  9.01D-01  1.90D+00
                    CP:  2.67D+00  3.00D+00  3.00D+00  3.00D+00  1.35D+00
                    CP:  2.52D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.70D+00  1.89D+00  2.46D+00  1.41D+00
 E= -2901.19581247682     Delta-E=       -0.000000000216 Rises=F Damp=F
 DIIS: error= 4.70D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19581247682     IErMin=20 ErrMin= 4.70D-07
 ErrMax= 4.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-11 BMatP= 7.27D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.174D-05 0.591D-04-0.330D-03-0.672D-03 0.247D-03 0.393D-02
 Coeff-Com:  0.656D-02-0.110D-01-0.493D-02 0.178D-01 0.365D-01-0.283D-01
 Coeff-Com: -0.923D-01-0.466D-01 0.137D+00 0.121D+00-0.123D+00-0.317D+00
 Coeff-Com:  0.221D+00 0.108D+01
 Coeff:     -0.174D-05 0.591D-04-0.330D-03-0.672D-03 0.247D-03 0.393D-02
 Coeff:      0.656D-02-0.110D-01-0.493D-02 0.178D-01 0.365D-01-0.283D-01
 Coeff:     -0.923D-01-0.466D-01 0.137D+00 0.121D+00-0.123D+00-0.317D+00
 Coeff:      0.221D+00 0.108D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.73D-08 MaxDP=3.36D-06 DE=-2.16D-10 OVMax= 8.20D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.19581247696     Delta-E=       -0.000000000140 Rises=F Damp=F
 DIIS: error= 4.14D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19581247696     IErMin=20 ErrMin= 4.14D-07
 ErrMax= 4.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-11 BMatP= 4.42D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.519D-04-0.303D-03-0.400D-03-0.650D-03 0.269D-02 0.459D-02
 Coeff-Com: -0.271D-02-0.874D-02 0.330D-03 0.214D-01 0.842D-01 0.115D-01
 Coeff-Com: -0.149D+00-0.832D-01 0.127D+00 0.261D+00-0.130D+00-0.953D+00
 Coeff-Com: -0.261D+00 0.208D+01
 Coeff:      0.519D-04-0.303D-03-0.400D-03-0.650D-03 0.269D-02 0.459D-02
 Coeff:     -0.271D-02-0.874D-02 0.330D-03 0.214D-01 0.842D-01 0.115D-01
 Coeff:     -0.149D+00-0.832D-01 0.127D+00 0.261D+00-0.130D+00-0.953D+00
 Coeff:     -0.261D+00 0.208D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.97D-08 MaxDP=4.30D-06 DE=-1.40D-10 OVMax= 1.34D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.97D-08    CP:  1.00D+00
 E= -2901.19581247704     Delta-E=       -0.000000000079 Rises=F Damp=F
 DIIS: error= 2.94D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19581247704     IErMin=20 ErrMin= 2.94D-07
 ErrMax= 2.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 3.20D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.889D-04 0.217D-03-0.792D-03-0.194D-02-0.168D-02 0.744D-02
 Coeff-Com: -0.109D-02-0.160D-01-0.230D-01 0.573D-01 0.905D-01-0.114D-01
 Coeff-Com: -0.157D+00-0.782D-01 0.202D+00 0.275D+00-0.483D+00-0.119D+01
 Coeff-Com:  0.477D+00 0.185D+01
 Coeff:      0.889D-04 0.217D-03-0.792D-03-0.194D-02-0.168D-02 0.744D-02
 Coeff:     -0.109D-02-0.160D-01-0.230D-01 0.573D-01 0.905D-01-0.114D-01
 Coeff:     -0.157D+00-0.782D-01 0.202D+00 0.275D+00-0.483D+00-0.119D+01
 Coeff:      0.477D+00 0.185D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.58D-08 MaxDP=6.28D-06 DE=-7.91D-11 OVMax= 1.98D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.53D-08    CP:  1.00D+00  2.35D+00
 E= -2901.19581247717     Delta-E=       -0.000000000130 Rises=F Damp=F
 DIIS: error= 1.20D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19581247717     IErMin=20 ErrMin= 1.20D-07
 ErrMax= 1.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-12 BMatP= 1.76D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.397D-04-0.852D-05-0.333D-03-0.227D-04 0.582D-03 0.733D-03
 Coeff-Com: -0.196D-02-0.109D-01-0.975D-02 0.738D-02 0.473D-01-0.700D-02
 Coeff-Com: -0.597D-01-0.465D-01 0.114D+00 0.248D+00-0.245D+00-0.742D+00
 Coeff-Com:  0.591D+00 0.111D+01
 Coeff:     -0.397D-04-0.852D-05-0.333D-03-0.227D-04 0.582D-03 0.733D-03
 Coeff:     -0.196D-02-0.109D-01-0.975D-02 0.738D-02 0.473D-01-0.700D-02
 Coeff:     -0.597D-01-0.465D-01 0.114D+00 0.248D+00-0.245D+00-0.742D+00
 Coeff:      0.591D+00 0.111D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.93D-08 MaxDP=3.15D-06 DE=-1.30D-10 OVMax= 1.00D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.31D-09    CP:  1.00D+00  3.00D+00  1.57D+00
 E= -2901.19581247722     Delta-E=       -0.000000000048 Rises=F Damp=F
 DIIS: error= 3.00D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19581247722     IErMin=20 ErrMin= 3.00D-08
 ErrMax= 3.00D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 4.82D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.189D-03 0.134D-03-0.695D-05-0.107D-02 0.754D-03 0.305D-02
 Coeff-Com: -0.590D-04-0.135D-01-0.200D-01 0.193D-01 0.321D-01 0.115D-02
 Coeff-Com: -0.618D-01-0.334D-01 0.196D+00 0.219D+00-0.350D+00-0.279D+00
 Coeff-Com:  0.356D+00 0.931D+00
 Coeff:      0.189D-03 0.134D-03-0.695D-05-0.107D-02 0.754D-03 0.305D-02
 Coeff:     -0.590D-04-0.135D-01-0.200D-01 0.193D-01 0.321D-01 0.115D-02
 Coeff:     -0.618D-01-0.334D-01 0.196D+00 0.219D+00-0.350D+00-0.279D+00
 Coeff:      0.356D+00 0.931D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.40D-09 MaxDP=8.87D-07 DE=-4.82D-11 OVMax= 2.77D-06

 Error on total polarization charges =  0.01203
 SCF Done:  E(UBHandHLYP) =  -2901.19581248     A.U. after   24 cycles
            NFock= 24  Conv=0.84D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896889070154D+03 PE=-1.080668833797D+04 EE= 3.031934148041D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar 23 17:29:09 2021, MaxMem=   805306368 cpu:      7125.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 Leave Link  701 at Tue Mar 23 17:29:18 2021, MaxMem=   805306368 cpu:        35.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar 23 17:29:18 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar 23 17:31:44 2021, MaxMem=   805306368 cpu:       583.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.61169549D+00-7.54889246D+00-3.32429102D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000009963   -0.000328597    0.000263182
      2        6           0.000071975    0.000594955    0.000605785
      3        1          -0.000096735    0.000380087   -0.000169099
      4        1           0.000145233    0.000101945   -0.000003902
      5        1          -0.000368732    0.000232950   -0.000516753
      6        1          -0.000449101   -0.000155804   -0.000469395
      7        6           0.000465527   -0.000022266   -0.000007455
      8        6          -0.000505851    0.000446046    0.000326868
      9        1          -0.000221822    0.000016992    0.000238771
     10        1          -0.000010793    0.000020123   -0.000017568
     11        1           0.000356222    0.000552711   -0.000008643
     12        1           0.000128100    0.000062499   -0.000885663
     13       29          -0.000111752    0.000064110   -0.000286022
     14       17           0.000010541    0.000069288   -0.000176920
     15        8           0.000660165   -0.000526911    0.000541477
     16        8          -0.000513648    0.000173246    0.000373868
     17        1           0.000018390    0.000235325   -0.000160001
     18        1           0.000361832   -0.000466472   -0.000211058
     19        1          -0.000389722   -0.000650404   -0.000228957
     20        1          -0.000208922    0.001128569   -0.000533741
     21        7          -0.000002478   -0.000874651   -0.000383526
     22        6           0.001585819   -0.000028426   -0.000361500
     23        8          -0.000023647    0.000149802   -0.000093052
     24        8          -0.000866905   -0.001475873    0.000099025
     25        1          -0.000372057   -0.000177441   -0.000282352
     26        1          -0.000122298    0.001012674   -0.000621663
     27        1           0.000292155    0.000441642    0.002409039
     28        1           0.000391203   -0.000293510    0.000232952
     29        6           0.000705877    0.000122039    0.000129576
     30        7          -0.000606761   -0.000335176   -0.000051282
     31        8          -0.000894800   -0.000623146   -0.000146847
     32        8           0.000016324    0.000289127    0.000123055
     33        1           0.000529853    0.000286759   -0.000228341
     34        1           0.000030564   -0.000248877   -0.000113735
     35        1          -0.000013717   -0.000173337    0.000613877
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002409039 RMS     0.000499784
 Leave Link  716 at Tue Mar 23 17:31:44 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002356690 RMS     0.000429978
 Search for a local minimum.
 Step number   3 out of a maximum of  210
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .42998D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2    3
 DE= -3.01D-05 DEPred=-1.14D-04 R= 2.65D-01
 Trust test= 2.65D-01 RLast= 1.51D-01 DXMaxT set to 5.00D-02
 ITU=  0  0  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00001   0.00025   0.00069   0.00074   0.00096
     Eigenvalues ---    0.00100   0.00119   0.00208   0.00285   0.00300
     Eigenvalues ---    0.00378   0.00524   0.00774   0.00931   0.01028
     Eigenvalues ---    0.01171   0.01298   0.01345   0.01463   0.01940
     Eigenvalues ---    0.02124   0.02227   0.02433   0.02819   0.02994
     Eigenvalues ---    0.03158   0.03189   0.03331   0.03768   0.03955
     Eigenvalues ---    0.04118   0.04435   0.04593   0.04647   0.04700
     Eigenvalues ---    0.04764   0.04818   0.04863   0.05069   0.05122
     Eigenvalues ---    0.05310   0.05620   0.05768   0.05941   0.07127
     Eigenvalues ---    0.07466   0.07789   0.09222   0.09480   0.09662
     Eigenvalues ---    0.10633   0.11978   0.12941   0.13195   0.13707
     Eigenvalues ---    0.13789   0.14681   0.15647   0.16151   0.16988
     Eigenvalues ---    0.17226   0.17470   0.17721   0.18231   0.20443
     Eigenvalues ---    0.21324   0.22682   0.24020   0.25128   0.29647
     Eigenvalues ---    0.30265   0.31523   0.32360   0.33637   0.35085
     Eigenvalues ---    0.35353   0.35511   0.35703   0.35841   0.36095
     Eigenvalues ---    0.36533   0.36714   0.37260   0.41099   0.45073
     Eigenvalues ---    0.45681   0.46527   0.46878   0.47893   0.50546
     Eigenvalues ---    0.55454   0.55769   0.56666   0.57055   0.57315
     Eigenvalues ---    0.57740   0.64668   0.80686   0.97152
 Eigenvalue     1 is  -8.99D-06 should be greater than     0.000000 Eigenvector:
                          D60       D58       D52       D54       D56
   1                   -0.24219  -0.24132  -0.23326  -0.22865  -0.22503
                          D50       D59       D57       D89       D51
   1                   -0.22231  -0.19310  -0.19224   0.17885  -0.17665
 RFO step:  Lambda=-3.39865875D-04 EMin=-8.98857098D-06
 Quartic linear search produced a step of -0.43791.
 Maximum step size (   0.050) exceeded in Quadratic search.
    -- Step size scaled by   0.317
 Iteration  1 RMS(Cart)=  0.02656062 RMS(Int)=  0.00019782
 Iteration  2 RMS(Cart)=  0.00034335 RMS(Int)=  0.00001699
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00001699
 ITry= 1 IFail=0 DXMaxC= 1.02D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87100  -0.00014   0.00026   0.00065   0.00091   2.87191
    R2        2.04780  -0.00041   0.00019  -0.00045  -0.00025   2.04755
    R3        2.04605   0.00015   0.00002  -0.00005  -0.00003   2.04602
    R4        2.04735   0.00057   0.00030   0.00014   0.00044   2.04779
    R5        2.05352  -0.00044  -0.00012  -0.00016  -0.00027   2.05324
    R6        2.81726  -0.00123   0.00035  -0.00085  -0.00050   2.81676
    R7        2.87305  -0.00108   0.00024  -0.00167  -0.00144   2.87161
    R8        2.87945  -0.00076   0.00047  -0.00060  -0.00014   2.87931
    R9        2.05033  -0.00026   0.00019  -0.00025  -0.00007   2.05026
   R10        2.04647   0.00002  -0.00002   0.00004   0.00002   2.04649
   R11        2.05174  -0.00060   0.00023  -0.00069  -0.00046   2.05128
   R12        2.05751  -0.00089   0.00020  -0.00110  -0.00090   2.05661
   R13        2.86119   0.00035   0.00008   0.00031   0.00040   2.86159
   R14        2.77613  -0.00105   0.00033  -0.00102  -0.00070   2.77542
   R15        4.27415   0.00008  -0.00034  -0.00012  -0.00046   4.27370
   R16        4.34461  -0.00016  -0.00302  -0.01207  -0.01510   4.32951
   R17        4.38142  -0.00006   0.00529   0.00239   0.00768   4.38910
   R18        3.94542   0.00024   0.00131   0.00919   0.01051   3.95593
   R19        3.86532   0.00007   0.00111   0.00390   0.00500   3.87031
   R20        3.89193  -0.00028  -0.00196  -0.00480  -0.00675   3.88519
   R21        1.80447  -0.00078   0.00011  -0.00057  -0.00046   1.80400
   R22        1.80495  -0.00116   0.00016  -0.00084  -0.00068   1.80427
   R23        1.80282   0.00030  -0.00005   0.00026   0.00021   1.80304
   R24        1.80200   0.00059  -0.00010   0.00037   0.00027   1.80227
   R25        1.91909  -0.00116   0.00027  -0.00114  -0.00087   1.91822
   R26        1.92336  -0.00236   0.00009  -0.00147  -0.00138   1.92197
   R27        1.93808  -0.00038  -0.00005  -0.00044  -0.00048   1.93759
   R28        2.27068   0.00054  -0.00042   0.00042   0.00000   2.27067
   R29        2.46017  -0.00203   0.00054  -0.00092  -0.00038   2.45979
   R30        1.81008  -0.00036   0.00003  -0.00031  -0.00028   1.80980
   R31        2.30505  -0.00123   0.00010  -0.00028  -0.00016   2.30489
   R32        2.44619  -0.00063   0.00009  -0.00028  -0.00019   2.44599
   R33        1.90446  -0.00024  -0.00002  -0.00031  -0.00032   1.90414
   R34        1.91044  -0.00062   0.00011  -0.00071  -0.00060   1.90984
   R35        1.81118  -0.00062   0.00007  -0.00036  -0.00029   1.81089
    A1        1.91201   0.00021  -0.00011   0.00005  -0.00006   1.91195
    A2        1.93074   0.00021   0.00072   0.00018   0.00090   1.93165
    A3        1.94848  -0.00064  -0.00045  -0.00125  -0.00170   1.94677
    A4        1.86482  -0.00003  -0.00009   0.00148   0.00139   1.86621
    A5        1.90659   0.00011  -0.00002  -0.00009  -0.00012   1.90647
    A6        1.89916   0.00016  -0.00004  -0.00025  -0.00029   1.89887
    A7        1.92027   0.00057   0.00124   0.00119   0.00244   1.92271
    A8        1.93051   0.00032  -0.00140  -0.00043  -0.00183   1.92867
    A9        2.00878  -0.00108  -0.00023  -0.00429  -0.00453   2.00425
   A10        1.86067  -0.00068  -0.00021  -0.00014  -0.00035   1.86033
   A11        1.85500   0.00044  -0.00018   0.00473   0.00456   1.85955
   A12        1.88149   0.00045   0.00082  -0.00065   0.00015   1.88164
   A13        1.93761   0.00033   0.00012   0.00079   0.00091   1.93852
   A14        1.89881   0.00001  -0.00004  -0.00014  -0.00019   1.89863
   A15        1.95966  -0.00044  -0.00014  -0.00116  -0.00130   1.95837
   A16        1.90001  -0.00012   0.00008   0.00014   0.00022   1.90022
   A17        1.89908   0.00008   0.00010  -0.00003   0.00007   1.89915
   A18        1.86654   0.00013  -0.00012   0.00041   0.00029   1.86684
   A19        1.91126   0.00001  -0.00037  -0.00109  -0.00148   1.90979
   A20        1.98771   0.00016  -0.00026  -0.00119  -0.00143   1.98628
   A21        1.97724  -0.00020   0.00013  -0.00077  -0.00061   1.97663
   A22        1.82359  -0.00002   0.00030   0.00087   0.00119   1.82478
   A23        1.87862   0.00001   0.00055   0.00124   0.00179   1.88041
   A24        1.87631   0.00006  -0.00028   0.00121   0.00087   1.87718
   A25        1.63165   0.00011  -0.00153  -0.00151  -0.00304   1.62861
   A26        1.65313  -0.00009  -0.00143  -0.00749  -0.00893   1.64421
   A27        1.73309   0.00008  -0.00058   0.00017  -0.00043   1.73267
   A28        1.72174  -0.00005   0.00030  -0.00073  -0.00046   1.72128
   A29        1.58052  -0.00015  -0.00092  -0.00863  -0.00954   1.57098
   A30        1.62484   0.00010   0.00488   0.01534   0.02023   1.64507
   A31        1.48747   0.00005   0.00269   0.00681   0.00948   1.49696
   A32        1.50411   0.00018   0.00044   0.00024   0.00067   1.50479
   A33        1.52923  -0.00014  -0.00345  -0.00409  -0.00756   1.52167
   A34        1.51230  -0.00008   0.00030   0.00254   0.00284   1.51514
   A35        2.81740  -0.00003  -0.00067  -0.00106  -0.00180   2.81560
   A36        1.44629  -0.00011   0.00017  -0.00076  -0.00053   1.44576
   A37        1.38410   0.00006   0.00008   0.00103   0.00106   1.38516
   A38        1.99345   0.00007   0.00040   0.00209   0.00248   1.99593
   A39        2.20914   0.00019  -0.00082   0.00413   0.00329   2.21243
   A40        1.86056  -0.00020   0.00037   0.00040   0.00075   1.86131
   A41        1.99598  -0.00002  -0.00051  -0.00525  -0.00575   1.99023
   A42        2.14130  -0.00008   0.00374   0.00052   0.00426   2.14557
   A43        1.85538   0.00006  -0.00023   0.00007  -0.00015   1.85523
   A44        1.92296   0.00038  -0.00007  -0.00019  -0.00025   1.92271
   A45        1.95406  -0.00093  -0.00040  -0.00124  -0.00164   1.95242
   A46        1.96793   0.00008   0.00102   0.00041   0.00143   1.96935
   A47        1.86951   0.00019  -0.00024  -0.00037  -0.00062   1.86889
   A48        1.87976  -0.00011  -0.00003   0.00147   0.00143   1.88120
   A49        1.86509   0.00042  -0.00033  -0.00001  -0.00034   1.86475
   A50        2.10942   0.00139   0.00033   0.00162   0.00195   2.11137
   A51        2.07144  -0.00124  -0.00044  -0.00114  -0.00158   2.06986
   A52        2.10213  -0.00015   0.00012  -0.00044  -0.00032   2.10181
   A53        2.77925   0.00088   0.02575  -0.03485  -0.00910   2.77016
   A54        2.00159  -0.00059  -0.00029   0.00068   0.00039   2.00198
   A55        2.10898   0.00024   0.00010   0.00106   0.00113   2.11011
   A56        2.09962   0.00038  -0.00005   0.00011   0.00007   2.09970
   A57        2.07390  -0.00061  -0.00003  -0.00113  -0.00115   2.07276
   A58        1.96814  -0.00021   0.00065   0.00210   0.00264   1.97078
   A59        1.92633   0.00005   0.00038   0.00011   0.00052   1.92685
   A60        1.92661  -0.00006  -0.00014  -0.00071  -0.00082   1.92579
   A61        1.94683   0.00009   0.00090   0.00130   0.00222   1.94906
   A62        1.82690   0.00020  -0.00193  -0.00299  -0.00488   1.82202
   A63        1.86383  -0.00006  -0.00003  -0.00010  -0.00014   1.86368
   A64        2.02050  -0.00016   0.00104   0.00215   0.00314   2.02364
   A65        1.98105  -0.00022   0.00004   0.00005   0.00009   1.98114
   A66        3.11912   0.00016   0.00116   0.00530   0.00645   3.12557
   A67        3.28478   0.00003  -0.00296  -0.00900  -0.01196   3.27282
   A68        3.10415   0.00002   0.00036   0.00030   0.00069   3.10483
   A69        3.10717   0.00005  -0.00104  -0.00994  -0.01098   3.09620
    D1        1.07346  -0.00005   0.00184   0.00438   0.00622   1.07968
    D2       -0.97768   0.00024   0.00219   0.00407   0.00627  -0.97141
    D3       -3.11510   0.00020   0.00238   0.00847   0.01085  -3.10425
    D4       -0.97785  -0.00027   0.00159   0.00243   0.00402  -0.97384
    D5       -3.02899   0.00002   0.00194   0.00212   0.00406  -3.02493
    D6        1.11678  -0.00002   0.00213   0.00652   0.00865   1.12542
    D7       -3.09551  -0.00018   0.00145   0.00347   0.00492  -3.09059
    D8        1.13654   0.00011   0.00180   0.00316   0.00497   1.14150
    D9       -1.00088   0.00007   0.00199   0.00757   0.00955  -0.99133
   D10        1.24581   0.00016   0.01257  -0.01119   0.00138   1.24719
   D11       -0.83275   0.00028   0.01317  -0.00979   0.00338  -0.82937
   D12       -2.93670   0.00035   0.01316  -0.00917   0.00399  -2.93271
   D13       -0.84157  -0.00030   0.01198  -0.01231  -0.00033  -0.84190
   D14       -2.92014  -0.00018   0.01258  -0.01091   0.00167  -2.91847
   D15        1.25910  -0.00011   0.01257  -0.01029   0.00228   1.26138
   D16       -2.82726  -0.00068   0.01190  -0.01738  -0.00547  -2.83273
   D17        1.37737  -0.00056   0.01251  -0.01598  -0.00347   1.37389
   D18       -0.72659  -0.00049   0.01250  -0.01536  -0.00286  -0.72945
   D19        2.28948  -0.00073  -0.00070  -0.03181  -0.03251   2.25697
   D20       -0.87291  -0.00057  -0.00047  -0.02916  -0.02963  -0.90254
   D21       -1.86349  -0.00037   0.00060  -0.02955  -0.02895  -1.89244
   D22        1.25731  -0.00021   0.00083  -0.02690  -0.02607   1.23124
   D23        0.12598  -0.00073   0.00066  -0.02773  -0.02707   0.09890
   D24       -3.03641  -0.00057   0.00088  -0.02508  -0.02419  -3.06061
   D25       -3.07892  -0.00005   0.00095  -0.00252  -0.00157  -3.08049
   D26       -1.04461   0.00003   0.00092  -0.00289  -0.00195  -1.04656
   D27        1.10707   0.00007   0.00043  -0.00282  -0.00241   1.10466
   D28        1.11380  -0.00011   0.00081  -0.00308  -0.00228   1.11152
   D29       -3.13507  -0.00004   0.00078  -0.00345  -0.00266  -3.13773
   D30       -0.98340   0.00000   0.00029  -0.00339  -0.00312  -0.98651
   D31       -0.94872  -0.00002   0.00107  -0.00281  -0.00174  -0.95045
   D32        1.08560   0.00006   0.00104  -0.00318  -0.00212   1.08348
   D33       -3.04591   0.00010   0.00055  -0.00311  -0.00258  -3.04849
   D34        2.43070  -0.00006  -0.00055  -0.01156  -0.01212   2.41858
   D35       -0.75100  -0.00002   0.00005  -0.01048  -0.01043  -0.76144
   D36       -1.76776   0.00002  -0.00094  -0.01297  -0.01392  -1.78169
   D37        1.33372   0.00007  -0.00035  -0.01189  -0.01224   1.32148
   D38        0.22505   0.00005  -0.00031  -0.01064  -0.01098   0.21408
   D39       -2.95665   0.00009   0.00029  -0.00956  -0.00929  -2.96594
   D40       -2.56778  -0.00011   0.00421   0.02081   0.02501  -2.54277
   D41        1.52507  -0.00011   0.00222   0.01742   0.01965   1.54472
   D42       -0.53129  -0.00004   0.00210   0.01792   0.02001  -0.51128
   D43        1.59973   0.00000   0.00421   0.02181   0.02601   1.62573
   D44       -0.59061   0.00000   0.00223   0.01842   0.02064  -0.56996
   D45       -2.64697   0.00007   0.00211   0.01891   0.02101  -2.62596
   D46       -0.35597  -0.00001   0.00374   0.01965   0.02338  -0.33258
   D47       -2.54630  -0.00001   0.00176   0.01626   0.01802  -2.52828
   D48        1.68052   0.00007   0.00164   0.01676   0.01838   1.69890
   D49       -0.23724   0.00006  -0.01034  -0.00549  -0.01583  -0.25307
   D50       -2.61738   0.00007  -0.01048  -0.01540  -0.02589  -2.64327
   D51        1.49676   0.00013  -0.01100  -0.00590  -0.01688   1.47988
   D52       -0.88337   0.00014  -0.01115  -0.01581  -0.02694  -0.91032
   D53       -1.96283   0.00009  -0.01087  -0.00573  -0.01655  -1.97938
   D54        1.94022   0.00010  -0.01102  -0.01564  -0.02662   1.91361
   D55        2.94179   0.00004  -0.01070  -0.00579  -0.01651   2.92528
   D56        0.56166   0.00005  -0.01085  -0.01570  -0.02658   0.53509
   D57        0.03658   0.00005  -0.00834  -0.01339  -0.02173   0.01485
   D58        2.32049   0.00005  -0.00586  -0.02365  -0.02953   2.29096
   D59       -2.34090   0.00003  -0.00682  -0.01626  -0.02309  -2.36399
   D60       -0.05699   0.00003  -0.00434  -0.02653  -0.03089  -0.08789
   D61        0.27239   0.00000   0.00234  -0.00700  -0.00466   0.26773
   D62        2.55968  -0.00003   0.00568  -0.01282  -0.00713   2.55255
   D63       -1.45605  -0.00010   0.00281  -0.00759  -0.00476  -1.46081
   D64        0.83125  -0.00013   0.00615  -0.01342  -0.00724   0.82401
   D65        1.99131  -0.00006   0.00243  -0.00783  -0.00536   1.98594
   D66       -2.00458  -0.00008   0.00577  -0.01365  -0.00784  -2.01242
   D67       -2.90579   0.00001   0.00267  -0.00666  -0.00402  -2.90981
   D68       -0.61849  -0.00001   0.00602  -0.01249  -0.00650  -0.62499
   D69        1.71662  -0.00009   0.00302   0.02162   0.02465   1.74127
   D70        0.08257  -0.00018   0.00473   0.02457   0.02929   0.11186
   D71       -2.92311  -0.00015   0.00167   0.01405   0.01572  -2.90739
   D72       -1.68807  -0.00003  -0.00766   0.00238  -0.00528  -1.69335
   D73       -1.40303  -0.00025   0.00191   0.01663   0.01854  -1.38449
   D74       -2.81583  -0.00009  -0.00513  -0.02199  -0.02713  -2.84295
   D75       -0.63663  -0.00012  -0.00340  -0.01921  -0.02261  -0.65924
   D76        1.37248  -0.00003  -0.00408  -0.02038  -0.02446   1.34802
   D77       -1.17514   0.00003  -0.00589  -0.02117  -0.02707  -1.20221
   D78        1.00405   0.00000  -0.00417  -0.01839  -0.02256   0.98150
   D79        3.01316   0.00009  -0.00485  -0.01956  -0.02440   2.98876
   D80        1.81955   0.00001  -0.00315  -0.01382  -0.01698   1.80257
   D81       -2.28444  -0.00001  -0.00143  -0.01104  -0.01247  -2.29691
   D82       -0.27533   0.00007  -0.00211  -0.01221  -0.01431  -0.28964
   D83        0.58839  -0.00015   0.00558  -0.00283   0.00274   0.59112
   D84        2.76758  -0.00018   0.00730  -0.00004   0.00725   2.77483
   D85       -1.50649  -0.00009   0.00662  -0.00122   0.00540  -1.50109
   D86        0.30047   0.00007  -0.00410  -0.01714  -0.02125   0.27922
   D87        2.47967   0.00004  -0.00237  -0.01436  -0.01674   2.46293
   D88       -1.79441   0.00013  -0.00305  -0.01553  -0.01858  -1.81299
   D89        1.45912   0.00004   0.00858   0.02598   0.03457   1.49370
   D90       -1.72216   0.00009   0.00770   0.01643   0.02413  -1.69803
   D91        3.05021  -0.00011   0.00730   0.01645   0.02377   3.07398
   D92       -0.18267  -0.00005   0.00412   0.01173   0.01585  -0.16682
   D93        1.63594  -0.00017  -0.00672   0.01074   0.00402   1.63997
   D94       -1.48449  -0.00032  -0.00694   0.00805   0.00111  -1.48338
   D95        0.01512  -0.00001  -0.00456   0.00356  -0.00100   0.01412
   D96        3.13601   0.00017  -0.00433   0.00622   0.00189   3.13789
   D97        0.02208   0.00007  -0.00324  -0.00339  -0.00663   0.01545
   D98       -3.07998   0.00000  -0.00383  -0.00448  -0.00832  -3.08830
   D99        0.03887   0.00010  -0.00038   0.00087   0.00049   0.03936
   D100       3.14115   0.00017   0.00021   0.00198   0.00219  -3.13984
         Item               Value     Threshold  Converged?
 Maximum Force            0.002357     0.000450     NO 
 RMS     Force            0.000430     0.000300     NO 
 Maximum Displacement     0.101923     0.001800     NO 
 RMS     Displacement     0.026563     0.001200     NO 
 Predicted change in Energy=-6.852854D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar 23 17:31:44 2021, MaxMem=   805306368 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.530644   -1.449199   -0.435105
      2          6           0        3.185244   -1.238375    0.239498
      3          1           0        4.797672   -2.498382   -0.391338
      4          1           0        5.308453   -0.904027    0.084563
      5          1           0        4.511387   -1.128636   -1.470068
      6          1           0        3.243870   -1.518453    1.287672
      7          6           0       -4.152707   -1.353311   -0.370934
      8          6           0       -2.933754   -0.799392    0.356314
      9          1           0       -3.943756   -1.501897   -1.425155
     10          1           0       -4.968431   -0.647978   -0.271478
     11          1           0       -4.492481   -2.292447    0.054347
     12          1           0       -3.152075   -0.719335    1.419494
     13         29           0       -0.501464    0.811112   -0.073308
     14         17           0       -0.468185    3.067437   -0.223196
     15          8           0       -0.383653    0.828679    2.214674
     16          8           0       -0.520170    0.487854   -2.373238
     17          1           0       -0.280902    1.262384   -2.876438
     18          1           0       -0.089116   -0.250058   -2.796627
     19          1           0       -0.131070    1.669544    2.589479
     20          1           0       -0.001129    0.154694    2.772369
     21          7           0        2.148803   -2.114001   -0.377639
     22          6           0        2.669174    0.190396    0.201585
     23          8           0        1.555395    0.435746   -0.176724
     24          8           0        3.453082    1.146899    0.607694
     25          1           0        4.320571    0.859165    0.893830
     26          1           0        2.309215   -3.082214   -0.118378
     27          1           0        2.171040   -2.069161   -1.393471
     28          1           0        1.196236   -1.866497   -0.090130
     29          6           0       -1.717889   -1.699140    0.284257
     30          7           0       -2.529682    0.530247   -0.118909
     31          8           0       -0.605204   -1.234927    0.099620
     32          8           0       -1.838679   -2.975708    0.460789
     33          1           0       -2.743955   -3.258772    0.597374
     34          1           0       -3.016481    1.249003    0.392683
     35          1           0       -2.777515    0.645847   -1.091849
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519749   0.000000
     3  H    1.083514   2.141378   0.000000
     4  H    1.082707   2.154950   1.740502   0.000000
     5  H    1.083643   2.166407   1.766868   1.761431   0.000000
     6  H    2.151404   1.086530   2.488702   2.467285   3.060014
     7  C    8.684118   7.364195   9.023353   9.482768   8.736424
     8  C    7.534311   6.135837   7.951133   8.247350   7.672953
     9  H    8.532200   7.325514   8.858574   9.393618   8.463498
    10  H    9.534209   8.190975   9.940580  10.286237   9.567372
    11  H    9.075649   7.751955   9.303117   9.898834   9.205864
    12  H    7.937027   6.467101   8.345214   8.567186   8.200350
    13  Cu   5.528292   4.229663   6.255776   6.059847   5.553578
    14  Cl   6.740415   5.665831   7.663933   7.016893   6.630072
    15  O    6.029956   4.572861   6.686312   6.319787   6.431938
    16  O    5.746238   4.851428   6.412876   6.476956   5.361466
    17  H    6.038523   5.289331   6.790508   6.685937   5.537227
    18  H    5.325120   4.573430   5.892459   6.153266   4.867883
    19  H    6.372303   4.997633   7.109808   6.518150   6.772159
    20  H    5.779042   4.302214   6.330588   6.044572   6.325189
    21  N    2.473546   1.490567   2.676649   3.414829   2.783191
    22  C    2.560999   1.519590   3.480171   2.859589   2.815674
    23  O    3.531555   2.373252   4.378073   3.993583   3.585794
    24  O    2.998048   2.428340   4.011740   2.814669   3.258092
    25  H    2.671843   2.473215   3.626624   2.177078   3.094476
    26  H    2.775211   2.072497   2.570562   3.712292   3.239305
    27  H    2.621173   2.094136   2.843888   3.658617   2.523427
    28  H    3.378080   2.111717   3.668835   4.226961   3.665911
    29  C    6.294768   4.924938   6.599072   7.074006   6.496693
    30  N    7.339373   5.993067   7.933280   7.970878   7.358953
    31  O    5.168053   3.793030   5.570317   5.922927   5.353011
    32  O    6.610683   5.320442   6.707840   7.450832   6.889356
    33  H    7.567057   6.274192   7.644076   8.405301   7.839120
    34  H    8.057581   6.683704   8.701642   8.604359   8.111215
    35  H    7.630840   6.393534   8.231668   8.316786   7.511321
                    6          7          8          9         10
     6  H    0.000000
     7  C    7.582058   0.000000
     8  C    6.288682   1.523668   0.000000
     9  H    7.682556   1.084951   2.165005   0.000000
    10  H    8.404199   1.082954   2.134703   1.763549   0.000000
    11  H    7.872184   1.085490   2.179455   1.764935   1.742690
    12  H    6.447020   2.146817   1.088312   3.054699   2.482665
    13  Cu   4.615913   4.254984   2.948616   4.361981   4.703404
    14  Cl   6.090357   5.756782   4.622470   5.865417   5.835997
    15  O    4.418969   5.064802   3.550652   5.599488   5.420484
    16  O    5.620990   4.538110   3.864305   4.071722   5.049212
    17  H    6.123470   5.301914   4.662536   4.812897   5.692823
    18  H    5.422095   4.859416   4.281913   4.278585   5.508397
    19  H    4.821643   5.837403   4.351748   6.380588   6.079149
    20  H    3.941289   5.421258   3.917639   5.992312   5.880763
    21  N    2.080170   6.347261   5.300875   6.212184   7.267428
    22  C    2.104763   7.017754   5.691786   7.017192   7.698030
    23  O    2.968887   5.985054   4.686380   5.962693   6.613905
    24  O    2.758666   8.065779   6.681536   8.115529   8.655427
    25  H    2.639595   8.848227   7.460897   8.902326   9.482351
    26  H    2.301283   6.693977   5.738060   6.580632   7.675485
    27  H    2.939859   6.445758   5.543734   6.141134   7.365505
    28  H    2.492445   5.380836   4.288921   5.323038   6.286556
    29  C    5.065426   2.545037   1.514288   2.813446   3.461186
    30  N    6.285661   2.499103   1.468690   2.799195   2.712745
    31  O    4.038220   3.580533   2.382799   3.679965   4.418141
    32  O    5.351601   2.945957   2.438536   3.187515   3.968613
    33  H    6.273697   2.559880   2.478444   2.935431   3.538282
    34  H    6.903028   2.940435   2.050387   3.425175   2.801742
    35  H    6.826668   2.531304   2.051902   2.466579   2.673407
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.476892   0.000000
    13  Cu   5.057330   3.405358   0.000000
    14  Cl   6.708230   4.923549   2.261543   0.000000
    15  O    5.593827   3.269987   2.291080   3.310950   0.000000
    16  O    5.422408   4.771692   2.322612   3.358516   4.602579
    17  H    6.242093   5.534065   2.847777   3.214496   5.110585
    18  H    5.629301   5.232362   2.951708   4.215687   5.134546
    19  H    6.414528   4.025180   2.822150   3.158939   0.954637
    20  H    5.792096   3.538736   2.962953   4.204238   0.954780
    21  N    6.657710   5.768369   3.958890   5.806873   4.668274
    22  C    7.581259   6.016465   3.242498   4.277946   3.712100
    23  O    6.638767   5.103175   2.093385   3.320066   3.103722
    24  O    8.675671   6.911580   4.026779   4.444680   4.171833
    25  H    9.397195   7.655614   4.918301   5.390398   4.886234
    26  H    6.849571   6.146050   4.802075   6.748566   5.290534
    27  H    6.822649   6.170117   4.145006   5.892341   5.286080
    28  H    5.706470   4.743706   3.170498   5.208811   3.882286
    29  C    2.846618   2.075011   2.812278   4.953738   3.449140
    30  N    3.442411   2.077380   2.048081   3.270777   3.184354
    31  O    4.028811   2.914524   2.055952   4.316632   2.963276
    32  O    2.770325   2.781249   4.051347   6.234235   4.434701
    33  H    2.070266   2.700219   4.694948   6.772990   4.989383
    34  H    3.851612   2.224203   2.595035   3.190583   3.229257
    35  H    3.590048   2.882856   2.499030   3.457118   4.086208
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954125   0.000000
    18  H    0.953719   1.526641   0.000000
    19  H    5.116284   5.483109   5.718109   0.000000
    20  H    5.182439   5.763182   5.584378   1.531373   0.000000
    21  N    4.227941   4.852570   3.786036   5.321355   4.437537
    22  C    4.109758   4.396172   4.097736   3.966268   3.706848
    23  O    3.022476   3.368052   3.168380   3.466743   3.346477
    24  O    5.010691   5.108341   5.107647   4.128774   4.195457
    25  H    5.851870   5.962471   5.856210   4.832085   4.764691
    26  H    5.082834   5.761174   4.576692   5.988880   4.916470
    27  H    3.839385   4.394360   3.222776   5.928028   5.197891
    28  H    3.701567   4.442448   3.404428   4.630943   3.703080
    29  C    3.644140   4.563502   3.774200   4.379507   3.546078
    30  N    3.020255   3.632769   3.706132   3.792981   3.859288
    31  O    3.015001   3.898545   3.102347   3.854887   3.072383
    32  O    4.665452   5.614729   4.593571   5.387543   4.303418
    33  H    5.273232   6.210866   5.255452   5.923171   4.889320
    34  H    3.802794   4.262714   4.581304   3.650803   3.994091
    35  H    2.600487   3.130169   3.307024   4.647990   4.783485
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.432393   0.000000
    23  O    2.625587   1.201589   0.000000
    24  O    3.647670   1.301666   2.173078   0.000000
    25  H    3.895245   1.911431   2.995258   0.957707   0.000000
    26  H    1.015078   3.307858   3.598289   4.440834   4.539228
    27  H    1.017065   2.810327   2.852025   3.998917   4.292706
    28  H    1.025331   2.546656   2.331698   3.828952   4.261325
    29  C    3.944809   4.777395   3.935051   5.911302   6.586312
    30  N    5.380261   5.219801   4.086579   6.058191   6.932518
    31  O    2.930034   3.572604   2.745123   4.732961   5.411031
    32  O    4.164794   5.514721   4.854295   6.709710   7.268435
    33  H    5.118616   6.430815   5.721285   7.603507   8.182471
    34  H    6.211549   5.786522   4.678425   6.473940   7.364472
    35  H    5.691702   5.616657   4.433476   6.477642   7.373687
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.634390   0.000000
    28  H    1.648480   1.640126   0.000000
    29  C    4.276982   4.251524   2.942838   0.000000
    30  N    6.038609   5.520708   4.430313   2.406599   0.000000
    31  O    3.457431   3.260797   1.918351   1.219693   2.620536
    32  O    4.189487   4.509762   3.277891   1.294365   3.620118
    33  H    5.106663   5.434686   4.235114   1.892963   3.862077
    34  H    6.883579   6.411780   5.261789   3.223297   1.007626
    35  H    6.381294   5.652472   4.806871   2.918123   1.010642
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.163845   0.000000
    33  H    2.986296   0.958283   0.000000
    34  H    3.474197   4.386347   4.520642   0.000000
    35  H    3.110602   4.050649   4.254486   1.620104   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.54D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.535806   -1.419868    0.469838
      2          6           0       -3.194559   -1.224679   -0.217618
      3          1           0       -4.808777   -2.468039    0.441059
      4          1           0       -5.314685   -0.876893   -0.050526
      5          1           0       -4.506823   -1.086723    1.500593
      6          1           0       -3.262796   -1.517290   -1.261778
      7          6           0        4.147177   -1.372077    0.337853
      8          6           0        2.925613   -0.820503   -0.386792
      9          1           0        3.945600   -1.506559    1.395398
     10          1           0        4.965870   -0.672473    0.223452
     11          1           0        4.478617   -2.318204   -0.078414
     12          1           0        3.136122   -0.754704   -1.452522
     13         29           0        0.505376    0.808383    0.041597
     14         17           0        0.485335    3.066527    0.163910
     15          8           0        0.369954    0.798480   -2.245455
     16          8           0        0.540154    0.513310    2.345127
     17          1           0        0.308937    1.295255    2.840562
     18          1           0        0.108447   -0.216987    2.780875
     19          1           0        0.118981    1.636040   -2.628649
     20          1           0       -0.020478    0.119788   -2.791847
     21          7           0       -2.158074   -2.098290    0.402295
     22          6           0       -2.670572    0.201617   -0.201282
     23          8           0       -1.552601    0.445525    0.165415
     24          8           0       -3.452469    1.157314   -0.613123
     25          1           0       -4.323675    0.870816   -0.889025
     26          1           0       -2.325668   -3.068727    0.156228
     27          1           0       -2.172206   -2.040853    1.417638
     28          1           0       -1.206449   -1.859530    0.104455
     29          6           0        1.705543   -1.712661   -0.294320
     30          7           0        2.532354    0.517055    0.075090
     31          8           0        0.596822   -1.240160   -0.106886
     32          8           0        1.818129   -2.991941   -0.456023
     33          1           0        2.720793   -3.281589   -0.596052
     34          1           0        3.019018    1.226809   -0.449044
     35          1           0        2.788327    0.643248    1.044601
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4875245      0.2946908      0.2211712
 Leave Link  202 at Tue Mar 23 17:31:44 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1976.7180657351 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2663
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.68D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     169
 GePol: Fraction of low-weight points (<1% of avg)   =       6.35%
 GePol: Cavity surface area                          =    352.828 Ang**2
 GePol: Cavity volume                                =    365.621 Ang**3
 Leave Link  301 at Tue Mar 23 17:31:44 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  8.35D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   538   538   539   540   540 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar 23 17:31:45 2021, MaxMem=   805306368 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar 23 17:31:45 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/jdb488/Gau-12300.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995   -0.002668   -0.001700   -0.000006 Ang=  -0.36 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77850147904    
 Leave Link  401 at Tue Mar 23 17:31:57 2021, MaxMem=   805306368 cpu:        45.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21274707.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2654.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.01D-15 for   1919   1143.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   2654.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.64D-12 for   1443   1429.
 E= -2901.19403617689    
 DIIS: error= 6.10D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.19403617689     IErMin= 1 ErrMin= 6.10D-04
 ErrMax= 6.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-03 BMatP= 4.82D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.10D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.431 Goal=   None    Shift=    0.000
 Gap=     0.431 Goal=   None    Shift=    0.000
 RMSDP=3.79D-04 MaxDP=2.95D-02              OVMax= 5.92D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.75D-04    CP:  1.00D+00
 E= -2901.19582118251     Delta-E=       -0.001785005617 Rises=F Damp=F
 DIIS: error= 1.42D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.19582118251     IErMin= 2 ErrMin= 1.42D-04
 ErrMax= 1.42D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 4.82D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03
 Coeff-Com: -0.101D+00 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.100D+00 0.110D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.18D-05 MaxDP=7.88D-03 DE=-1.79D-03 OVMax= 1.67D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.38D-05    CP:  1.00D+00  1.07D+00
 E= -2901.19587307076     Delta-E=       -0.000051888254 Rises=F Damp=F
 DIIS: error= 1.45D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.19587307076     IErMin= 2 ErrMin= 1.42D-04
 ErrMax= 1.45D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-04 BMatP= 1.68D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03
 Coeff-Com: -0.723D-01 0.553D+00 0.519D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.722D-01 0.553D+00 0.520D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.46D-05 MaxDP=1.08D-03 DE=-5.19D-05 OVMax= 9.37D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.32D-05    CP:  1.00D+00  1.07D+00  8.91D-01
 E= -2901.19589358795     Delta-E=       -0.000020517186 Rises=F Damp=F
 DIIS: error= 4.56D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.19589358795     IErMin= 4 ErrMin= 4.56D-05
 ErrMax= 4.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-06 BMatP= 1.21D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.377D-02-0.152D-01 0.125D+00 0.894D+00
 Coeff:     -0.377D-02-0.152D-01 0.125D+00 0.894D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.14D-06 MaxDP=6.94D-04 DE=-2.05D-05 OVMax= 4.56D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.01D-06    CP:  1.00D+00  1.07D+00  9.42D-01  9.74D-01
 E= -2901.19589499675     Delta-E=       -0.000001408803 Rises=F Damp=F
 DIIS: error= 4.26D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.19589499675     IErMin= 5 ErrMin= 4.26D-05
 ErrMax= 4.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-06 BMatP= 4.35D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.340D-02-0.499D-01 0.253D-01 0.460D+00 0.561D+00
 Coeff:      0.340D-02-0.499D-01 0.253D-01 0.460D+00 0.561D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.17D-06 MaxDP=3.87D-04 DE=-1.41D-06 OVMax= 2.68D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.64D-06    CP:  1.00D+00  1.07D+00  9.48D-01  1.03D+00  8.13D-01
 E= -2901.19589550937     Delta-E=       -0.000000512619 Rises=F Damp=F
 DIIS: error= 3.97D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.19589550937     IErMin= 6 ErrMin= 3.97D-05
 ErrMax= 3.97D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-07 BMatP= 1.44D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-02-0.737D-02-0.158D-01-0.648D-01 0.976D-01 0.989D+00
 Coeff:      0.122D-02-0.737D-02-0.158D-01-0.648D-01 0.976D-01 0.989D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.29D-06 MaxDP=1.32D-04 DE=-5.13D-07 OVMax= 4.25D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.76D-07    CP:  1.00D+00  1.07D+00  9.56D-01  1.05D+00  8.83D-01
                    CP:  1.39D+00
 E= -2901.19589597273     Delta-E=       -0.000000463362 Rises=F Damp=F
 DIIS: error= 3.55D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.19589597273     IErMin= 7 ErrMin= 3.55D-05
 ErrMax= 3.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-07 BMatP= 2.98D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.747D-03 0.140D-01-0.119D-01-0.161D+00-0.144D+00 0.283D+00
 Coeff-Com:  0.102D+01
 Coeff:     -0.747D-03 0.140D-01-0.119D-01-0.161D+00-0.144D+00 0.283D+00
 Coeff:      0.102D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.20D-06 MaxDP=1.51D-04 DE=-4.63D-07 OVMax= 4.82D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.71D-07    CP:  1.00D+00  1.07D+00  9.57D-01  1.06D+00  9.83D-01
                    CP:  1.75D+00  1.69D+00
 E= -2901.19589644403     Delta-E=       -0.000000471294 Rises=F Damp=F
 DIIS: error= 3.19D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.19589644403     IErMin= 8 ErrMin= 3.19D-05
 ErrMax= 3.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 2.28D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.199D-02 0.210D-01 0.529D-02-0.781D-01-0.228D+00-0.749D+00
 Coeff-Com:  0.800D+00 0.123D+01
 Coeff:     -0.199D-02 0.210D-01 0.529D-02-0.781D-01-0.228D+00-0.749D+00
 Coeff:      0.800D+00 0.123D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.15D-06 MaxDP=2.76D-04 DE=-4.71D-07 OVMax= 8.68D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.06D-07    CP:  1.00D+00  1.07D+00  9.59D-01  1.07D+00  1.10D+00
                    CP:  2.39D+00  3.00D+00  2.72D+00
 E= -2901.19589718465     Delta-E=       -0.000000740625 Rises=F Damp=F
 DIIS: error= 2.35D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.19589718465     IErMin= 9 ErrMin= 2.35D-05
 ErrMax= 2.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 1.95D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.260D-03-0.122D-01 0.184D-01 0.203D+00 0.126D+00-0.709D+00
 Coeff-Com: -0.127D+01 0.464D+00 0.218D+01
 Coeff:      0.260D-03-0.122D-01 0.184D-01 0.203D+00 0.126D+00-0.709D+00
 Coeff:     -0.127D+01 0.464D+00 0.218D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.79D-06 MaxDP=5.98D-04 DE=-7.41D-07 OVMax= 1.85D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.05D-06    CP:  1.00D+00  1.07D+00  9.67D-01  1.10D+00  1.27D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19589825765     Delta-E=       -0.000001073002 Rises=F Damp=F
 DIIS: error= 1.06D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.19589825765     IErMin=10 ErrMin= 1.06D-05
 ErrMax= 1.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-08 BMatP= 1.22D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D-02-0.173D-01 0.499D-02 0.132D+00 0.181D+00 0.900D-01
 Coeff-Com: -0.105D+01-0.439D+00 0.101D+01 0.108D+01
 Coeff:      0.119D-02-0.173D-01 0.499D-02 0.132D+00 0.181D+00 0.900D-01
 Coeff:     -0.105D+01-0.439D+00 0.101D+01 0.108D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.99D-06 MaxDP=3.57D-04 DE=-1.07D-06 OVMax= 1.08D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.37D-07    CP:  1.00D+00  1.07D+00  9.71D-01  1.11D+00  1.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
 E= -2901.19589855086     Delta-E=       -0.000000293207 Rises=F Damp=F
 DIIS: error= 6.64D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.19589855086     IErMin=11 ErrMin= 6.64D-06
 ErrMax= 6.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 4.15D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.988D-04-0.307D-04-0.233D-02-0.180D-01-0.181D-02 0.132D+00
 Coeff-Com:  0.729D-01-0.811D-01-0.280D+00 0.110D+00 0.107D+01
 Coeff:      0.988D-04-0.307D-04-0.233D-02-0.180D-01-0.181D-02 0.132D+00
 Coeff:      0.729D-01-0.811D-01-0.280D+00 0.110D+00 0.107D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.05D-07 MaxDP=8.33D-05 DE=-2.93D-07 OVMax= 2.23D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.41D-07    CP:  1.00D+00  1.07D+00  9.72D-01  1.12D+00  1.44D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
                    CP:  1.27D+00
 E= -2901.19589858972     Delta-E=       -0.000000038865 Rises=F Damp=F
 DIIS: error= 5.62D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.19589858972     IErMin=12 ErrMin= 5.62D-06
 ErrMax= 5.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-09 BMatP= 1.20D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.270D-03 0.425D-02-0.171D-02-0.359D-01-0.438D-01 0.102D-01
 Coeff-Com:  0.261D+00 0.100D+00-0.319D+00-0.235D+00 0.270D+00 0.990D+00
 Coeff:     -0.270D-03 0.425D-02-0.171D-02-0.359D-01-0.438D-01 0.102D-01
 Coeff:      0.261D+00 0.100D+00-0.319D+00-0.235D+00 0.270D+00 0.990D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.38D-07 MaxDP=4.73D-05 DE=-3.89D-08 OVMax= 1.20D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.40D-07    CP:  1.00D+00  1.07D+00  9.71D-01  1.12D+00  1.45D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
                    CP:  1.41D+00  1.68D+00
 E= -2901.19589861132     Delta-E=       -0.000000021591 Rises=F Damp=F
 DIIS: error= 5.09D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.19589861132     IErMin=13 ErrMin= 5.09D-06
 ErrMax= 5.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-09 BMatP= 9.06D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.144D-03 0.829D-03 0.180D-02 0.105D-01-0.463D-02-0.121D+00
 Coeff-Com: -0.280D-01 0.102D+00 0.200D+00-0.141D+00-0.948D+00 0.174D+00
 Coeff-Com:  0.175D+01
 Coeff:     -0.144D-03 0.829D-03 0.180D-02 0.105D-01-0.463D-02-0.121D+00
 Coeff:     -0.280D-01 0.102D+00 0.200D+00-0.141D+00-0.948D+00 0.174D+00
 Coeff:      0.175D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.91D-07 MaxDP=8.70D-05 DE=-2.16D-08 OVMax= 2.13D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.68D-07    CP:  1.00D+00  1.07D+00  9.72D-01  1.12D+00  1.46D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.56D+00  3.00D+00  2.87D+00
 E= -2901.19589864932     Delta-E=       -0.000000038002 Rises=F Damp=F
 DIIS: error= 4.20D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.19589864932     IErMin=14 ErrMin= 4.20D-06
 ErrMax= 4.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-09 BMatP= 7.61D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.317D-03-0.602D-02 0.374D-02 0.621D-01 0.661D-01-0.940D-01
 Coeff-Com: -0.415D+00-0.101D+00 0.634D+00 0.269D+00-0.105D+01-0.162D+01
 Coeff-Com:  0.116D+01 0.209D+01
 Coeff:      0.317D-03-0.602D-02 0.374D-02 0.621D-01 0.661D-01-0.940D-01
 Coeff:     -0.415D+00-0.101D+00 0.634D+00 0.269D+00-0.105D+01-0.162D+01
 Coeff:      0.116D+01 0.209D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.31D-06 MaxDP=1.95D-04 DE=-3.80D-08 OVMax= 4.74D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.57D-07    CP:  1.00D+00  1.07D+00  9.74D-01  1.12D+00  1.49D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.93D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19589871034     Delta-E=       -0.000000061017 Rises=F Damp=F
 DIIS: error= 2.18D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.19589871034     IErMin=15 ErrMin= 2.18D-06
 ErrMax= 2.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-09 BMatP= 5.59D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.252D-03-0.352D-02 0.585D-03 0.230D-01 0.359D-01 0.385D-01
 Coeff-Com: -0.172D+00-0.135D+00 0.179D+00 0.220D+00 0.158D+00-0.102D+01
 Coeff-Com: -0.653D+00 0.111D+01 0.122D+01
 Coeff:      0.252D-03-0.352D-02 0.585D-03 0.230D-01 0.359D-01 0.385D-01
 Coeff:     -0.172D+00-0.135D+00 0.179D+00 0.220D+00 0.158D+00-0.102D+01
 Coeff:     -0.653D+00 0.111D+01 0.122D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.10D-06 MaxDP=1.63D-04 DE=-6.10D-08 OVMax= 3.94D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.28D-07    CP:  1.00D+00  1.07D+00  9.76D-01  1.13D+00  1.51D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.26D+00
                    CP:  2.23D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
 E= -2901.19589873314     Delta-E=       -0.000000022807 Rises=F Damp=F
 DIIS: error= 5.74D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.19589873314     IErMin=16 ErrMin= 5.74D-07
 ErrMax= 5.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-10 BMatP= 2.25D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.252D-04 0.819D-03-0.890D-03-0.116D-01-0.914D-02 0.364D-01
 Coeff-Com:  0.817D-01-0.195D-01-0.131D+00-0.176D-01 0.366D+00 0.159D+00
 Coeff-Com: -0.532D+00-0.281D+00 0.366D+00 0.992D+00
 Coeff:     -0.252D-04 0.819D-03-0.890D-03-0.116D-01-0.914D-02 0.364D-01
 Coeff:      0.817D-01-0.195D-01-0.131D+00-0.176D-01 0.366D+00 0.159D+00
 Coeff:     -0.532D+00-0.281D+00 0.366D+00 0.992D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.37D-07 MaxDP=4.97D-05 DE=-2.28D-08 OVMax= 1.20D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.33D-08    CP:  1.00D+00  1.07D+00  9.76D-01  1.13D+00  1.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.30D+00
                    CP:  2.33D+00  3.00D+00  3.00D+00  3.00D+00  2.14D+00
                    CP:  1.35D+00
 E= -2901.19589873514     Delta-E=       -0.000000001995 Rises=F Damp=F
 DIIS: error= 2.59D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.19589873514     IErMin=17 ErrMin= 2.59D-07
 ErrMax= 2.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-11 BMatP= 3.76D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.410D-04 0.741D-03-0.415D-03-0.704D-02-0.775D-02 0.683D-02
 Coeff-Com:  0.522D-01 0.810D-02-0.660D-01-0.355D-01 0.107D+00 0.194D+00
 Coeff-Com: -0.984D-01-0.244D+00-0.448D-01 0.332D+00 0.803D+00
 Coeff:     -0.410D-04 0.741D-03-0.415D-03-0.704D-02-0.775D-02 0.683D-02
 Coeff:      0.522D-01 0.810D-02-0.660D-01-0.355D-01 0.107D+00 0.194D+00
 Coeff:     -0.984D-01-0.244D+00-0.448D-01 0.332D+00 0.803D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.37D-08 MaxDP=7.15D-06 DE=-1.99D-09 OVMax= 1.79D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.01D-08    CP:  1.00D+00  1.07D+00  9.76D-01  1.13D+00  1.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.30D+00
                    CP:  2.34D+00  3.00D+00  3.00D+00  3.00D+00  2.18D+00
                    CP:  1.41D+00  1.21D+00
 E= -2901.19589873521     Delta-E=       -0.000000000067 Rises=F Damp=F
 DIIS: error= 2.22D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.19589873521     IErMin=18 ErrMin= 2.22D-07
 ErrMax= 2.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-11 BMatP= 7.52D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.370D-06-0.740D-04 0.127D-03 0.153D-02 0.904D-03-0.792D-02
 Coeff-Com: -0.751D-02 0.302D-02 0.199D-01-0.227D-02-0.635D-01-0.498D-02
 Coeff-Com:  0.103D+00 0.262D-01-0.953D-01-0.174D+00 0.142D+00 0.106D+01
 Coeff:     -0.370D-06-0.740D-04 0.127D-03 0.153D-02 0.904D-03-0.792D-02
 Coeff:     -0.751D-02 0.302D-02 0.199D-01-0.227D-02-0.635D-01-0.498D-02
 Coeff:      0.103D+00 0.262D-01-0.953D-01-0.174D+00 0.142D+00 0.106D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.20D-08 MaxDP=1.93D-06 DE=-6.73D-11 OVMax= 5.73D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.21D-08    CP:  1.00D+00  1.07D+00  9.76D-01  1.13D+00  1.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.30D+00
                    CP:  2.34D+00  3.00D+00  3.00D+00  3.00D+00  2.19D+00
                    CP:  1.43D+00  1.34D+00  1.52D+00
 E= -2901.19589873524     Delta-E=       -0.000000000034 Rises=F Damp=F
 DIIS: error= 1.95D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.19589873524     IErMin=19 ErrMin= 1.95D-07
 ErrMax= 1.95D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-11 BMatP= 2.62D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-04-0.210D-03 0.140D-03 0.215D-02 0.232D-02-0.345D-02
 Coeff-Com: -0.139D-01-0.332D-02 0.220D-01 0.835D-02-0.389D-01-0.571D-01
 Coeff-Com:  0.431D-01 0.746D-01 0.379D-03-0.121D+00-0.236D+00 0.137D+00
 Coeff-Com:  0.118D+01
 Coeff:      0.107D-04-0.210D-03 0.140D-03 0.215D-02 0.232D-02-0.345D-02
 Coeff:     -0.139D-01-0.332D-02 0.220D-01 0.835D-02-0.389D-01-0.571D-01
 Coeff:      0.431D-01 0.746D-01 0.379D-03-0.121D+00-0.236D+00 0.137D+00
 Coeff:      0.118D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.60D-08 MaxDP=2.21D-06 DE=-3.37D-11 OVMax= 4.70D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.24D-09    CP:  1.00D+00  1.07D+00  9.76D-01  1.13D+00  1.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.30D+00
                    CP:  2.35D+00  3.00D+00  3.00D+00  3.00D+00  2.19D+00
                    CP:  1.44D+00  1.43D+00  1.98D+00  1.62D+00
 E= -2901.19589873524     Delta-E=        0.000000000004 Rises=F Damp=F
 DIIS: error= 1.68D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.19589873524     IErMin=20 ErrMin= 1.68D-07
 ErrMax= 1.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-12 BMatP= 1.43D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.160D-05 0.464D-05-0.291D-04-0.361D-03-0.116D-03 0.294D-02
 Coeff-Com:  0.973D-03-0.924D-03-0.610D-02 0.225D-02 0.222D-01-0.719D-02
 Coeff-Com: -0.397D-01-0.789D-04 0.441D-01 0.627D-01-0.111D+00-0.498D+00
 Coeff-Com:  0.226D+00 0.130D+01
 Coeff:      0.160D-05 0.464D-05-0.291D-04-0.361D-03-0.116D-03 0.294D-02
 Coeff:      0.973D-03-0.924D-03-0.610D-02 0.225D-02 0.222D-01-0.719D-02
 Coeff:     -0.397D-01-0.789D-04 0.441D-01 0.627D-01-0.111D+00-0.498D+00
 Coeff:      0.226D+00 0.130D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.36D-08 MaxDP=1.70D-06 DE= 3.64D-12 OVMax= 5.37D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.19589873545     Delta-E=       -0.000000000213 Rises=F Damp=F
 DIIS: error= 1.41D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19589873545     IErMin=20 ErrMin= 1.41D-07
 ErrMax= 1.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-12 BMatP= 9.33D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.491D-04-0.718D-04-0.735D-03-0.750D-03 0.222D-02 0.295D-02
 Coeff-Com:  0.274D-02-0.941D-02-0.164D-02 0.156D-01 0.276D-01-0.179D-01
 Coeff-Com: -0.361D-01-0.565D-02 0.607D-01 0.169D+00 0.142D-01-0.822D+00
 Coeff-Com: -0.264D+00 0.186D+01
 Coeff:      0.491D-04-0.718D-04-0.735D-03-0.750D-03 0.222D-02 0.295D-02
 Coeff:      0.274D-02-0.941D-02-0.164D-02 0.156D-01 0.276D-01-0.179D-01
 Coeff:     -0.361D-01-0.565D-02 0.607D-01 0.169D+00 0.142D-01-0.822D+00
 Coeff:     -0.264D+00 0.186D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.51D-08 MaxDP=2.26D-06 DE=-2.13D-10 OVMax= 7.00D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.51D-08    CP:  1.00D+00
 E= -2901.19589873536     Delta-E=        0.000000000090 Rises=F Damp=F
 DIIS: error= 1.09D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.19589873545     IErMin=20 ErrMin= 1.09D-07
 ErrMax= 1.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-12 BMatP= 6.35D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-05 0.101D-03 0.105D-04-0.188D-02 0.768D-03-0.181D-04
 Coeff-Com:  0.303D-02-0.213D-02-0.130D-01 0.133D-01 0.270D-01-0.980D-02
 Coeff-Com: -0.381D-01-0.377D-01 0.133D+00 0.405D+00-0.400D+00-0.116D+01
 Coeff-Com:  0.453D+00 0.162D+01
 Coeff:      0.143D-05 0.101D-03 0.105D-04-0.188D-02 0.768D-03-0.181D-04
 Coeff:      0.303D-02-0.213D-02-0.130D-01 0.133D-01 0.270D-01-0.980D-02
 Coeff:     -0.381D-01-0.377D-01 0.133D+00 0.405D+00-0.400D+00-0.116D+01
 Coeff:      0.453D+00 0.162D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.79D-08 MaxDP=2.82D-06 DE= 9.00D-11 OVMax= 8.77D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.08D-09    CP:  1.00D+00  2.11D+00
 E= -2901.19589873539     Delta-E=       -0.000000000033 Rises=F Damp=F
 DIIS: error= 6.52D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2901.19589873545     IErMin=20 ErrMin= 6.52D-08
 ErrMax= 6.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-12 BMatP= 3.72D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.400D-05 0.631D-04-0.853D-03 0.161D-02-0.193D-02 0.224D-02
 Coeff-Com: -0.107D-02-0.426D-02-0.542D-02 0.854D-02 0.882D-02-0.463D-02
 Coeff-Com: -0.294D-01-0.444D-01 0.796D-01 0.311D+00-0.147D+00-0.867D+00
 Coeff-Com:  0.377D+00 0.132D+01
 Coeff:      0.400D-05 0.631D-04-0.853D-03 0.161D-02-0.193D-02 0.224D-02
 Coeff:     -0.107D-02-0.426D-02-0.542D-02 0.854D-02 0.882D-02-0.463D-02
 Coeff:     -0.294D-01-0.444D-01 0.796D-01 0.311D+00-0.147D+00-0.867D+00
 Coeff:      0.377D+00 0.132D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.26D-08 MaxDP=1.97D-06 DE=-3.27D-11 OVMax= 6.15D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.41D-09    CP:  1.00D+00  2.80D+00  1.99D+00
 E= -2901.19589873546     Delta-E=       -0.000000000070 Rises=F Damp=F
 DIIS: error= 3.52D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19589873546     IErMin=20 ErrMin= 3.52D-08
 ErrMax= 3.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-13 BMatP= 1.52D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.482D-05 0.606D-03-0.306D-03-0.771D-04-0.861D-03 0.783D-03
 Coeff-Com:  0.477D-02-0.753D-02-0.104D-01 0.671D-02 0.159D-01 0.122D-01
 Coeff-Com: -0.647D-01-0.160D+00 0.226D+00 0.477D+00-0.311D+00-0.740D+00
 Coeff-Com:  0.264D+00 0.129D+01
 Coeff:      0.482D-05 0.606D-03-0.306D-03-0.771D-04-0.861D-03 0.783D-03
 Coeff:      0.477D-02-0.753D-02-0.104D-01 0.671D-02 0.159D-01 0.122D-01
 Coeff:     -0.647D-01-0.160D+00 0.226D+00 0.477D+00-0.311D+00-0.740D+00
 Coeff:      0.264D+00 0.129D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.67D-09 MaxDP=1.13D-06 DE=-7.00D-11 OVMax= 3.54D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.35D-09    CP:  1.00D+00  3.00D+00  2.67D+00  1.77D+00
 E= -2901.19589873531     Delta-E=        0.000000000148 Rises=F Damp=F
 DIIS: error= 1.72D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.19589873546     IErMin=20 ErrMin= 1.72D-08
 ErrMax= 1.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-13 BMatP= 4.82D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-03-0.140D-03 0.141D-03-0.360D-03 0.140D-03 0.119D-02
 Coeff-Com:  0.153D-02-0.215D-02-0.235D-02 0.944D-03 0.835D-02 0.123D-01
 Coeff-Com: -0.220D-01-0.855D-01 0.367D-01 0.242D+00-0.116D+00-0.325D+00
 Coeff-Com:  0.801D-02 0.124D+01
 Coeff:      0.127D-03-0.140D-03 0.141D-03-0.360D-03 0.140D-03 0.119D-02
 Coeff:      0.153D-02-0.215D-02-0.235D-02 0.944D-03 0.835D-02 0.123D-01
 Coeff:     -0.220D-01-0.855D-01 0.367D-01 0.242D+00-0.116D+00-0.325D+00
 Coeff:      0.801D-02 0.124D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.75D-09 MaxDP=4.08D-07 DE= 1.48D-10 OVMax= 9.85D-07

 Error on total polarization charges =  0.01202
 SCF Done:  E(UBHandHLYP) =  -2901.19589874     A.U. after   25 cycles
            NFock= 25  Conv=0.28D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896897536776D+03 PE=-1.080679628371D+04 EE= 3.031984782466D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar 23 18:02:32 2021, MaxMem=   805306368 cpu:      7329.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 Leave Link  701 at Tue Mar 23 18:02:41 2021, MaxMem=   805306368 cpu:        34.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar 23 18:02:41 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar 23 18:05:07 2021, MaxMem=   805306368 cpu:       583.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.59172628D+00-7.56127507D+00-3.69493192D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000051310   -0.000293966    0.000240631
      2        6           0.000093854    0.000382521    0.000345934
      3        1          -0.000133932    0.000310869   -0.000134934
      4        1           0.000083955    0.000055674   -0.000005006
      5        1          -0.000152784    0.000104157   -0.000191848
      6        1          -0.000287704   -0.000104199   -0.000456991
      7        6           0.000342862   -0.000034152    0.000029037
      8        6          -0.000332534    0.000318620    0.000176057
      9        1          -0.000124154    0.000033885    0.000231676
     10        1          -0.000012515    0.000019016   -0.000008815
     11        1           0.000291921    0.000378707   -0.000114682
     12        1           0.000159104    0.000087815   -0.000573796
     13       29          -0.000048184    0.000157143   -0.000294467
     14       17          -0.000000258    0.000039381   -0.000156313
     15        8           0.000418026   -0.000442878    0.000345303
     16        8          -0.000360580    0.000089660    0.000280587
     17        1           0.000004618    0.000150149   -0.000103595
     18        1           0.000269380   -0.000324133   -0.000158655
     19        1          -0.000338202   -0.000406705   -0.000143095
     20        1          -0.000080106    0.000785353   -0.000371300
     21        7           0.000067924   -0.000642059   -0.000194975
     22        6           0.001106177    0.000104446   -0.000353385
     23        8          -0.000083423   -0.000015899   -0.000090516
     24        8          -0.000610502   -0.000992136    0.000097655
     25        1          -0.000213794   -0.000161069   -0.000088136
     26        1          -0.000072848    0.000687613   -0.000410409
     27        1           0.000077413    0.000429151    0.001578485
     28        1           0.000239846   -0.000219988    0.000218689
     29        6           0.000337226   -0.000028206    0.000051844
     30        7          -0.000390956   -0.000253933   -0.000032506
     31        8          -0.000633076   -0.000391777   -0.000119710
     32        8           0.000025935    0.000258202    0.000119402
     33        1           0.000301167    0.000211049   -0.000044111
     34        1           0.000032358   -0.000168045   -0.000070284
     35        1          -0.000027524   -0.000124270    0.000402230
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001578485 RMS     0.000341045
 Leave Link  716 at Tue Mar 23 18:05:07 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001534681 RMS     0.000278680
 Search for a local minimum.
 Step number   4 out of a maximum of  210
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .27868D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3    4
 DE= -8.63D-05 DEPred=-6.85D-05 R= 1.26D+00
 TightC=F SS=  1.41D+00  RLast= 1.72D-01 DXNew= 8.4090D-02 5.1505D-01
 Trust test= 1.26D+00 RLast= 1.72D-01 DXMaxT set to 8.41D-02
 ITU=  1  0  0  0
     Eigenvalues ---   -0.00002   0.00016   0.00045   0.00070   0.00087
     Eigenvalues ---    0.00098   0.00117   0.00202   0.00242   0.00301
     Eigenvalues ---    0.00372   0.00527   0.00795   0.00906   0.01029
     Eigenvalues ---    0.01164   0.01318   0.01436   0.01464   0.01936
     Eigenvalues ---    0.02078   0.02189   0.02421   0.02799   0.02973
     Eigenvalues ---    0.03160   0.03205   0.03370   0.03824   0.03928
     Eigenvalues ---    0.04286   0.04483   0.04583   0.04635   0.04705
     Eigenvalues ---    0.04753   0.04819   0.04862   0.05068   0.05246
     Eigenvalues ---    0.05322   0.05620   0.05777   0.05925   0.06968
     Eigenvalues ---    0.07459   0.07782   0.09244   0.09480   0.09680
     Eigenvalues ---    0.10750   0.12027   0.12938   0.13185   0.13713
     Eigenvalues ---    0.13791   0.14682   0.15642   0.16218   0.16998
     Eigenvalues ---    0.17213   0.17499   0.17840   0.18343   0.20222
     Eigenvalues ---    0.21328   0.22626   0.24109   0.25242   0.29879
     Eigenvalues ---    0.30189   0.31891   0.32386   0.33614   0.35127
     Eigenvalues ---    0.35361   0.35618   0.35828   0.36061   0.36115
     Eigenvalues ---    0.36613   0.36648   0.37129   0.41111   0.45340
     Eigenvalues ---    0.46346   0.46692   0.47289   0.47943   0.51085
     Eigenvalues ---    0.55519   0.55886   0.57054   0.57194   0.57588
     Eigenvalues ---    0.58115   0.68322   0.81941   0.97121
 Eigenvalue     1 is  -1.55D-05 should be greater than     0.000000 Eigenvector:
                          D52       D58       D54       D56       D60
   1                   -0.24195  -0.23664  -0.23572  -0.23208  -0.23107
                          D50       D57       D51       D59       D53
   1                   -0.22952  -0.19988  -0.19826  -0.19431  -0.19202
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-9.30912590D-04 EMin=-1.00000000D-04
 Quartic linear search produced a step of  0.44652.
 Maximum step size (   0.084) exceeded in Quadratic search.
    -- Step size scaled by   0.266
 Iteration  1 RMS(Cart)=  0.04590259 RMS(Int)=  0.00090671
 Iteration  2 RMS(Cart)=  0.00266808 RMS(Int)=  0.00001929
 Iteration  3 RMS(Cart)=  0.00000415 RMS(Int)=  0.00001918
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001918
 ITry= 1 IFail=0 DXMaxC= 3.31D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87191  -0.00010   0.00041   0.00118   0.00159   2.87350
    R2        2.04755  -0.00035  -0.00011  -0.00103  -0.00114   2.04640
    R3        2.04602   0.00008  -0.00001  -0.00025  -0.00026   2.04576
    R4        2.04779   0.00023   0.00020  -0.00013   0.00006   2.04785
    R5        2.05324  -0.00044  -0.00012   0.00001  -0.00011   2.05314
    R6        2.81676  -0.00085  -0.00022  -0.00132  -0.00154   2.81522
    R7        2.87161  -0.00072  -0.00064  -0.00297  -0.00361   2.86800
    R8        2.87931  -0.00060  -0.00006  -0.00246  -0.00252   2.87679
    R9        2.05026  -0.00025  -0.00003  -0.00087  -0.00090   2.04936
   R10        2.04649   0.00002   0.00001   0.00008   0.00009   2.04657
   R11        2.05128  -0.00047  -0.00020  -0.00138  -0.00159   2.04969
   R12        2.05661  -0.00059  -0.00040  -0.00145  -0.00185   2.05476
   R13        2.86159   0.00009   0.00018   0.00050   0.00069   2.86228
   R14        2.77542  -0.00077  -0.00031  -0.00202  -0.00234   2.77308
   R15        4.27370   0.00005  -0.00020   0.00177   0.00157   4.27527
   R16        4.32951  -0.00011  -0.00674   0.00846   0.00172   4.33123
   R17        4.38910  -0.00006   0.00343  -0.01194  -0.00851   4.38059
   R18        3.95593   0.00020   0.00469  -0.00554  -0.00085   3.95508
   R19        3.87031   0.00001   0.00223  -0.00411  -0.00189   3.86843
   R20        3.88519  -0.00014  -0.00301   0.00517   0.00215   3.88734
   R21        1.80400  -0.00052  -0.00021  -0.00078  -0.00099   1.80301
   R22        1.80427  -0.00077  -0.00030  -0.00118  -0.00148   1.80279
   R23        1.80304   0.00019   0.00010   0.00033   0.00042   1.80346
   R24        1.80227   0.00041   0.00012   0.00062   0.00074   1.80301
   R25        1.91822  -0.00078  -0.00039  -0.00165  -0.00204   1.91618
   R26        1.92197  -0.00153  -0.00062  -0.00230  -0.00291   1.91906
   R27        1.93759  -0.00022  -0.00021  -0.00062  -0.00083   1.93676
   R28        2.27067   0.00046   0.00000   0.00142   0.00142   2.27209
   R29        2.45979  -0.00134  -0.00017  -0.00239  -0.00256   2.45723
   R30        1.80980  -0.00017  -0.00012  -0.00023  -0.00035   1.80945
   R31        2.30489  -0.00078  -0.00007  -0.00093  -0.00099   2.30389
   R32        2.44599  -0.00047  -0.00009  -0.00023  -0.00032   2.44567
   R33        1.90414  -0.00016  -0.00014  -0.00005  -0.00019   1.90394
   R34        1.90984  -0.00041  -0.00027  -0.00079  -0.00106   1.90877
   R35        1.81089  -0.00036  -0.00013  -0.00055  -0.00068   1.81021
    A1        1.91195   0.00009  -0.00003   0.00042   0.00039   1.91233
    A2        1.93165   0.00012   0.00040  -0.00033   0.00007   1.93172
    A3        1.94677  -0.00029  -0.00076  -0.00213  -0.00289   1.94388
    A4        1.86621   0.00001   0.00062   0.00297   0.00359   1.86980
    A5        1.90647   0.00003  -0.00005   0.00009   0.00004   1.90651
    A6        1.89887   0.00005  -0.00013  -0.00080  -0.00093   1.89794
    A7        1.92271   0.00023   0.00109   0.00104   0.00215   1.92486
    A8        1.92867   0.00043  -0.00082   0.00134   0.00048   1.92916
    A9        2.00425  -0.00062  -0.00202  -0.00808  -0.01011   1.99414
   A10        1.86033  -0.00046  -0.00015  -0.00019  -0.00035   1.85998
   A11        1.85955   0.00039   0.00203   0.00849   0.01054   1.87009
   A12        1.88164   0.00004   0.00007  -0.00193  -0.00190   1.87974
   A13        1.93852   0.00013   0.00041  -0.00017   0.00024   1.93876
   A14        1.89863   0.00002  -0.00008   0.00047   0.00038   1.89901
   A15        1.95837  -0.00023  -0.00058   0.00002  -0.00056   1.95781
   A16        1.90022  -0.00005   0.00010  -0.00056  -0.00047   1.89976
   A17        1.89915   0.00003   0.00003  -0.00053  -0.00050   1.89865
   A18        1.86684   0.00009   0.00013   0.00079   0.00092   1.86776
   A19        1.90979   0.00009  -0.00066   0.00182   0.00116   1.91094
   A20        1.98628   0.00002  -0.00064   0.00106   0.00042   1.98670
   A21        1.97663  -0.00015  -0.00027  -0.00127  -0.00152   1.97511
   A22        1.82478  -0.00005   0.00053  -0.00148  -0.00094   1.82385
   A23        1.88041  -0.00004   0.00080  -0.00143  -0.00064   1.87977
   A24        1.87718   0.00013   0.00039   0.00114   0.00150   1.87869
   A25        1.62861   0.00012  -0.00136   0.00739   0.00603   1.63464
   A26        1.64421  -0.00006  -0.00399  -0.00051  -0.00450   1.63971
   A27        1.73267   0.00006  -0.00019   0.00277   0.00256   1.73523
   A28        1.72128  -0.00005  -0.00021  -0.00180  -0.00203   1.71925
   A29        1.57098  -0.00007  -0.00426   0.00198  -0.00225   1.56873
   A30        1.64507   0.00002   0.00903  -0.01753  -0.00846   1.63661
   A31        1.49696  -0.00004   0.00423  -0.00926  -0.00502   1.49194
   A32        1.50479   0.00012   0.00030   0.00679   0.00705   1.51184
   A33        1.52167  -0.00009  -0.00338   0.00647   0.00307   1.52474
   A34        1.51514  -0.00002   0.00127   0.00205   0.00332   1.51847
   A35        2.81560   0.00000  -0.00080   0.00288   0.00192   2.81751
   A36        1.44576  -0.00005  -0.00024  -0.00167  -0.00186   1.44390
   A37        1.38516   0.00004   0.00047   0.00062   0.00107   1.38623
   A38        1.99593   0.00005   0.00111  -0.00129  -0.00020   1.99573
   A39        2.21243   0.00012   0.00147   0.00420   0.00565   2.21808
   A40        1.86131  -0.00014   0.00033  -0.00178  -0.00147   1.85983
   A41        1.99023  -0.00002  -0.00257   0.00092  -0.00164   1.98859
   A42        2.14557  -0.00005   0.00190  -0.00207  -0.00016   2.14541
   A43        1.85523   0.00004  -0.00007   0.00074   0.00068   1.85591
   A44        1.92271   0.00025  -0.00011   0.00044   0.00032   1.92303
   A45        1.95242  -0.00059  -0.00073  -0.00171  -0.00244   1.94997
   A46        1.96935   0.00002   0.00064  -0.00015   0.00049   1.96984
   A47        1.86889   0.00017  -0.00028   0.00040   0.00012   1.86901
   A48        1.88120  -0.00007   0.00064   0.00224   0.00288   1.88408
   A49        1.86475   0.00024  -0.00015  -0.00110  -0.00125   1.86350
   A50        2.11137   0.00065   0.00087   0.00093   0.00180   2.11317
   A51        2.06986  -0.00077  -0.00071  -0.00004  -0.00075   2.06911
   A52        2.10181   0.00012  -0.00014  -0.00083  -0.00097   2.10084
   A53        2.77016   0.00038  -0.00406  -0.07167  -0.07573   2.69443
   A54        2.00198  -0.00041   0.00018   0.00236   0.00254   2.00451
   A55        2.11011   0.00012   0.00050   0.00000   0.00048   2.11059
   A56        2.09970   0.00019   0.00003   0.00053   0.00057   2.10027
   A57        2.07276  -0.00031  -0.00051  -0.00060  -0.00110   2.07165
   A58        1.97078  -0.00018   0.00118  -0.00277  -0.00165   1.96913
   A59        1.92685   0.00002   0.00023  -0.00104  -0.00079   1.92607
   A60        1.92579  -0.00001  -0.00037   0.00002  -0.00033   1.92546
   A61        1.94906   0.00008   0.00099  -0.00211  -0.00111   1.94795
   A62        1.82202   0.00015  -0.00218   0.00616   0.00400   1.82603
   A63        1.86368  -0.00004  -0.00006   0.00029   0.00022   1.86390
   A64        2.02364  -0.00013   0.00140  -0.00407  -0.00271   2.02093
   A65        1.98114  -0.00018   0.00004  -0.00004   0.00000   1.98114
   A66        3.12557   0.00008   0.00288  -0.00186   0.00101   3.12658
   A67        3.27282   0.00006  -0.00534   0.00688   0.00153   3.27435
   A68        3.10483  -0.00001   0.00031  -0.00106  -0.00075   3.10409
   A69        3.09620   0.00007  -0.00490   0.01038   0.00547   3.10167
    D1        1.07968  -0.00004   0.00278  -0.00066   0.00212   1.08179
    D2       -0.97141   0.00014   0.00280  -0.00188   0.00093  -0.97049
    D3       -3.10425   0.00021   0.00485   0.00555   0.01039  -3.09385
    D4       -0.97384  -0.00018   0.00179  -0.00436  -0.00256  -0.97640
    D5       -3.02493   0.00000   0.00181  -0.00558  -0.00375  -3.02868
    D6        1.12542   0.00007   0.00386   0.00186   0.00571   1.13113
    D7       -3.09059  -0.00012   0.00220  -0.00166   0.00054  -3.09005
    D8        1.14150   0.00005   0.00222  -0.00287  -0.00065   1.14085
    D9       -0.99133   0.00012   0.00427   0.00456   0.00882  -0.98251
   D10        1.24719   0.00003   0.00062  -0.01806  -0.01744   1.22976
   D11       -0.82937   0.00003   0.00151  -0.01775  -0.01623  -0.84560
   D12       -2.93271   0.00013   0.00178  -0.01498  -0.01319  -2.94590
   D13       -0.84190  -0.00020  -0.00015  -0.01994  -0.02009  -0.86199
   D14       -2.91847  -0.00020   0.00075  -0.01963  -0.01888  -2.93735
   D15        1.26138  -0.00010   0.00102  -0.01686  -0.01584   1.24554
   D16       -2.83273  -0.00044  -0.00244  -0.02870  -0.03115  -2.86388
   D17        1.37389  -0.00044  -0.00155  -0.02839  -0.02994   1.34395
   D18       -0.72945  -0.00034  -0.00128  -0.02562  -0.02690  -0.75635
   D19        2.25697  -0.00038  -0.01452  -0.06252  -0.07701   2.17996
   D20       -0.90254  -0.00032  -0.01323  -0.05813  -0.07133  -0.97387
   D21       -1.89244  -0.00020  -0.01293  -0.06016  -0.07309  -1.96553
   D22        1.23124  -0.00015  -0.01164  -0.05577  -0.06742   1.16382
   D23        0.09890  -0.00053  -0.01209  -0.05717  -0.06927   0.02964
   D24       -3.06061  -0.00047  -0.01080  -0.05278  -0.06359  -3.12420
   D25       -3.08049  -0.00004  -0.00070  -0.00533  -0.00603  -3.08653
   D26       -1.04656  -0.00002  -0.00087  -0.00531  -0.00617  -1.05273
   D27        1.10466   0.00005  -0.00108  -0.00395  -0.00503   1.09963
   D28        1.11152  -0.00007  -0.00102  -0.00483  -0.00585   1.10568
   D29       -3.13773  -0.00005  -0.00119  -0.00481  -0.00599   3.13947
   D30       -0.98651   0.00002  -0.00139  -0.00345  -0.00484  -0.99136
   D31       -0.95045  -0.00006  -0.00078  -0.00612  -0.00690  -0.95735
   D32        1.08348  -0.00005  -0.00095  -0.00610  -0.00704   1.07644
   D33       -3.04849   0.00002  -0.00115  -0.00474  -0.00590  -3.05439
   D34        2.41858  -0.00007  -0.00541   0.00206  -0.00336   2.41522
   D35       -0.76144  -0.00010  -0.00466  -0.00023  -0.00489  -0.76632
   D36       -1.78169   0.00002  -0.00622   0.00390  -0.00233  -1.78402
   D37        1.32148  -0.00001  -0.00547   0.00161  -0.00386   1.31763
   D38        0.21408   0.00002  -0.00490   0.00208  -0.00285   0.21123
   D39       -2.96594  -0.00001  -0.00415  -0.00021  -0.00437  -2.97031
   D40       -2.54277  -0.00003   0.01117  -0.01415  -0.00299  -2.54576
   D41        1.54472  -0.00002   0.00877  -0.00842   0.00036   1.54507
   D42       -0.51128   0.00003   0.00893  -0.00815   0.00078  -0.51051
   D43        1.62573  -0.00003   0.01161  -0.01464  -0.00303   1.62270
   D44       -0.56996  -0.00001   0.00922  -0.00891   0.00031  -0.56965
   D45       -2.62596   0.00004   0.00938  -0.00864   0.00073  -2.62523
   D46       -0.33258  -0.00002   0.01044  -0.01280  -0.00237  -0.33495
   D47       -2.52828   0.00000   0.00805  -0.00707   0.00098  -2.52730
   D48        1.69890   0.00004   0.00821  -0.00681   0.00140   1.70030
   D49       -0.25307   0.00005  -0.00707   0.03849   0.03140  -0.22167
   D50       -2.64327   0.00005  -0.01156   0.03781   0.02624  -2.61703
   D51        1.47988   0.00010  -0.00754   0.04145   0.03388   1.51376
   D52       -0.91032   0.00011  -0.01203   0.04077   0.02872  -0.88159
   D53       -1.97938   0.00009  -0.00739   0.04091   0.03357  -1.94582
   D54        1.91361   0.00010  -0.01189   0.04023   0.02841   1.94201
   D55        2.92528   0.00006  -0.00737   0.03955   0.03215   2.95743
   D56        0.53509   0.00006  -0.01187   0.03886   0.02699   0.56207
   D57        0.01485   0.00005  -0.00970   0.03304   0.02337   0.03822
   D58        2.29096   0.00006  -0.01319   0.03884   0.02568   2.31664
   D59       -2.36399   0.00001  -0.01031   0.02319   0.01286  -2.35113
   D60       -0.08789   0.00002  -0.01379   0.02899   0.01517  -0.07272
   D61        0.26773   0.00000  -0.00208  -0.00638  -0.00847   0.25926
   D62        2.55255  -0.00002  -0.00319  -0.00638  -0.00957   2.54298
   D63       -1.46081  -0.00006  -0.00213  -0.00962  -0.01171  -1.47252
   D64        0.82401  -0.00009  -0.00323  -0.00962  -0.01281   0.81119
   D65        1.98594  -0.00005  -0.00239  -0.00774  -0.01014   1.97581
   D66       -2.01242  -0.00008  -0.00350  -0.00774  -0.01124  -2.02366
   D67       -2.90981  -0.00001  -0.00180  -0.00750  -0.00933  -2.91914
   D68       -0.62499  -0.00004  -0.00290  -0.00750  -0.01043  -0.63543
   D69        1.74127   0.00006   0.01100  -0.00599   0.00501   1.74627
   D70        0.11186  -0.00004   0.01308  -0.01383  -0.00076   0.11110
   D71       -2.90739   0.00002   0.00702  -0.00558   0.00144  -2.90595
   D72       -1.69335   0.00010  -0.00236   0.03423   0.03189  -1.66146
   D73       -1.38449  -0.00002   0.00828  -0.00424   0.00403  -1.38046
   D74       -2.84295  -0.00003  -0.01211   0.01511   0.00300  -2.83995
   D75       -0.65924  -0.00008  -0.01010   0.00988  -0.00022  -0.65946
   D76        1.34802  -0.00001  -0.01092   0.01268   0.00175   1.34977
   D77       -1.20221   0.00008  -0.01209   0.01971   0.00763  -1.19458
   D78        0.98150   0.00003  -0.01007   0.01448   0.00441   0.98591
   D79        2.98876   0.00010  -0.01090   0.01727   0.00639   2.99515
   D80        1.80257   0.00004  -0.00758   0.01460   0.00702   1.80959
   D81       -2.29691  -0.00001  -0.00557   0.00937   0.00380  -2.29311
   D82       -0.28964   0.00006  -0.00639   0.01216   0.00577  -0.28387
   D83        0.59112  -0.00008   0.00122  -0.02524  -0.02403   0.56709
   D84        2.77483  -0.00013   0.00324  -0.03047  -0.02725   2.74758
   D85       -1.50109  -0.00006   0.00241  -0.02768  -0.02528  -1.52637
   D86        0.27922   0.00005  -0.00949   0.01373   0.00424   0.28347
   D87        2.46293   0.00000  -0.00747   0.00850   0.00103   2.46396
   D88       -1.81299   0.00007  -0.00830   0.01129   0.00300  -1.80999
   D89        1.49370  -0.00003   0.01544  -0.02939  -0.01394   1.47976
   D90       -1.69803   0.00003   0.01078  -0.01941  -0.00863  -1.70666
   D91        3.07398  -0.00009   0.01062  -0.02609  -0.01543   3.05855
   D92       -0.16682  -0.00006   0.00708  -0.01323  -0.00617  -0.17299
   D93        1.63997   0.00013   0.00180   0.06263   0.06443   1.70440
   D94       -1.48338   0.00008   0.00049   0.05815   0.05865  -1.42473
   D95        0.01412  -0.00005  -0.00045  -0.00059  -0.00103   0.01309
   D96        3.13789   0.00001   0.00084   0.00379   0.00463  -3.14066
   D97        0.01545   0.00008  -0.00296   0.00986   0.00690   0.02235
   D98       -3.08830   0.00010  -0.00372   0.01209   0.00837  -3.07994
   D99        0.03936   0.00002   0.00022   0.00183   0.00205   0.04141
   D100      -3.13984   0.00000   0.00098  -0.00039   0.00059  -3.13925
         Item               Value     Threshold  Converged?
 Maximum Force            0.001535     0.000450     NO 
 RMS     Force            0.000279     0.000300     YES
 Maximum Displacement     0.331069     0.001800     NO 
 RMS     Displacement     0.046143     0.001200     NO 
 Predicted change in Energy=-2.520387D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar 23 18:05:07 2021, MaxMem=   805306368 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.531912   -1.424178   -0.424064
      2          6           0        3.177118   -1.253683    0.245010
      3          1           0        4.814555   -2.469453   -0.409698
      4          1           0        5.296140   -0.879733    0.115837
      5          1           0        4.513070   -1.073501   -1.449259
      6          1           0        3.229427   -1.561824    1.285556
      7          6           0       -4.153104   -1.341442   -0.334709
      8          6           0       -2.919410   -0.789075    0.365564
      9          1           0       -3.966032   -1.494030   -1.391973
     10          1           0       -4.964975   -0.633651   -0.221632
     11          1           0       -4.485636   -2.277939    0.099873
     12          1           0       -3.116932   -0.698850    1.430993
     13         29           0       -0.490437    0.805415   -0.116134
     14         17           0       -0.453871    3.061539   -0.280166
     15          8           0       -0.353733    0.822906    2.171707
     16          8           0       -0.541385    0.479351   -2.410630
     17          1           0       -0.313978    1.255538   -2.917185
     18          1           0       -0.111358   -0.256490   -2.839513
     19          1           0       -0.122567    1.669776    2.545480
     20          1           0        0.047796    0.160940    2.729100
     21          7           0        2.159561   -2.125776   -0.405676
     22          6           0        2.646626    0.168128    0.225496
     23          8           0        1.563501    0.420190   -0.231588
     24          8           0        3.384284    1.113638    0.728172
     25          1           0        4.231262    0.825033    1.069025
     26          1           0        2.341840   -3.099042   -0.187217
     27          1           0        2.180789   -2.037979   -1.417174
     28          1           0        1.202315   -1.909637   -0.110107
     29          6           0       -1.709429   -1.696129    0.279696
     30          7           0       -2.519392    0.533833   -0.127706
     31          8           0       -0.598518   -1.240537    0.068308
     32          8           0       -1.832108   -2.969726    0.474224
     33          1           0       -2.735498   -3.247077    0.630998
     34          1           0       -2.993642    1.258141    0.387627
     35          1           0       -2.785699    0.642420   -1.095978
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520591   0.000000
     3  H    1.082909   2.141947   0.000000
     4  H    1.082569   2.155638   1.742216   0.000000
     5  H    1.083676   2.165129   1.766426   1.760757   0.000000
     6  H    2.153652   1.086473   2.492049   2.470788   3.060296
     7  C    8.685870   7.353634   9.038636   9.471240   8.741659
     8  C    7.519911   6.115394   7.952289   8.219844   7.656124
     9  H    8.553174   7.332263   8.889039   9.404184   8.489718
    10  H    9.531883   8.178990   9.952123  10.269612   9.567335
    11  H    9.073014   7.732268   9.316109   9.881213   9.210168
    12  H    7.903933   6.428800   8.332567   8.517167   8.164139
    13  Cu   5.503626   4.221525   6.241304   6.031418   5.508415
    14  Cl   6.708234   5.664012   7.639696   6.982340   6.567788
    15  O    5.971343   4.526730   6.649396   6.248731   6.355590
    16  O    5.771327   4.887033   6.433138   6.504371   5.374301
    17  H    6.072824   5.336987   6.816517   6.725476   5.556945
    18  H    5.362634   4.617657   5.921640   6.193832   4.897515
    19  H    6.328896   4.972594   7.088121   6.462627   6.706164
    20  H    5.706342   4.238457   6.284346   5.954600   6.238686
    21  N    2.473990   1.489752   2.677148   3.415073   2.781250
    22  C    2.551798   1.517679   3.472783   2.851309   2.798225
    23  O    3.500029   2.373343   4.353287   3.967757   3.523321
    24  O    3.014168   2.424988   4.022308   2.829077   3.286174
    25  H    2.716368   2.472100   3.657935   2.224581   3.166323
    26  H    2.767251   2.071198   2.561288   3.707433   3.226423
    27  H    2.625033   2.090610   2.852701   3.660200   2.524041
    28  H    3.379417   2.110979   3.667618   4.227429   3.667909
    29  C    6.286778   4.906659   6.605729   7.054881   6.488178
    30  N    7.324105   5.982002   7.930070   7.946069   7.333863
    31  O    5.157273   3.779792   5.571363   5.905881   5.334721
    32  O    6.610325   5.299971   6.723817   7.436963   6.896140
    33  H    7.566464   6.251531   7.661008   8.389095   7.848162
    34  H    8.030420   6.663924   8.688995   8.565329   8.072264
    35  H    7.633461   6.399112   8.241273   8.312735   7.506079
                    6          7          8          9         10
     6  H    0.000000
     7  C    7.561455   0.000000
     8  C    6.265119   1.522332   0.000000
     9  H    7.677785   1.084474   2.163635   0.000000
    10  H    8.383397   1.083000   2.133845   1.762906   0.000000
    11  H    7.838422   1.084650   2.177240   1.763549   1.742646
    12  H    6.406415   2.145759   1.087334   3.053264   2.480058
    13  Cu   4.626656   4.251106   2.945223   4.358322   4.701440
    14  Cl   6.115035   5.750961   4.617692   5.858720   5.831631
    15  O    4.394455   5.040015   3.527511   5.578236   5.395664
    16  O    5.661025   4.546345   3.869258   4.081679   5.059509
    17  H    6.177078   5.305882   4.663170   4.819118   5.697966
    18  H    5.466346   4.877180   4.294336   4.299465   5.527491
    19  H    4.823537   5.797254   4.315125   6.347080   6.034203
    20  H    3.895447   5.412175   3.910644   5.986065   5.870781
    21  N    2.079163   6.361601   5.308251   6.236568   7.281438
    22  C    2.110952   6.987773   5.649479   7.007583   7.666763
    23  O    3.000902   5.982772   4.681389   5.965440   6.612994
    24  O    2.737290   7.998085   6.594570   8.082209   8.582848
    25  H    2.597623   8.772781   7.364259   8.867367   9.400231
    26  H    2.306493   6.730172   5.772544   6.619422   7.711607
    27  H    2.937876   6.463366   5.545263   6.170894   7.379933
    28  H    2.485565   5.390159   4.297736   5.341135   6.298893
    29  C    5.042033   2.544571   1.514653   2.815595   3.461036
    30  N    6.279968   2.495701   1.467451   2.793451   2.711590
    31  O    4.029650   3.578783   2.383006   3.679243   4.417955
    32  O    5.315974   2.948339   2.439113   3.195935   3.969423
    33  H    6.232885   2.563911   2.479123   2.946149   3.539427
    34  H    6.890941   2.936657   2.048680   3.418620   2.799326
    35  H    6.834628   2.526864   2.050161   2.458703   2.672468
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.477650   0.000000
    13  Cu   5.051272   3.399249   0.000000
    14  Cl   6.701461   4.915332   2.262375   0.000000
    15  O    5.566000   3.240319   2.291988   3.321625   0.000000
    16  O    5.427926   4.772805   2.318108   3.348766   4.599027
    17  H    6.244264   5.530175   2.842470   3.199231   5.107404
    18  H    5.644516   5.240839   2.947565   4.204389   5.131878
    19  H    6.371955   3.977271   2.822523   3.167182   0.954113
    20  H    5.780395   3.527013   2.966546   4.209611   0.953997
    21  N    6.666137   5.766356   3.962096   5.809821   4.653415
    22  C    7.541100   5.951763   3.219318   4.270902   3.635743
    23  O    6.631879   5.091452   2.092938   3.323985   3.100612
    24  O    8.592624   6.785638   3.977602   4.420690   4.017597
    25  H    9.303333   7.513268   4.868206   5.364023   4.715728
    26  H    6.882664   6.178812   4.824068   6.765899   5.311526
    27  H    6.841070   6.162076   4.112547   5.851436   5.242951
    28  H    5.703729   4.743089   3.199524   5.242563   3.885196
    29  C    2.842211   2.073913   2.810755   4.952300   3.429746
    30  N    3.438600   2.075115   2.047083   3.267862   3.171899
    31  O    4.023292   2.914232   2.057091   4.318590   2.956688
    32  O    2.767656   2.779039   4.049728   6.232560   4.410340
    33  H    2.069856   2.697952   4.692675   6.770131   4.960983
    34  H    3.848728   2.221177   2.593217   3.185692   3.215820
    35  H    3.584459   2.879983   2.500977   3.457616   4.077352
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954348   0.000000
    18  H    0.954110   1.527520   0.000000
    19  H    5.114249   5.481691   5.719159   0.000000
    20  H    5.183178   5.762774   5.586504   1.529485   0.000000
    21  N    4.254602   4.884605   3.817705   5.321996   4.417629
    22  C    4.148426   4.452425   4.145004   3.912250   3.608601
    23  O    3.030226   3.381592   3.172431   3.480862   3.336202
    24  O    5.066091   5.194797   5.179299   3.988722   4.005433
    25  H    5.916558   6.060892   5.941777   4.674328   4.549534
    26  H    5.105041   5.785194   4.597059   6.023500   4.939132
    27  H    3.838507   4.395584   3.232753   5.895382   5.155240
    28  H    3.747020   4.494127   3.450840   4.649694   3.698824
    29  C    3.651696   4.569427   3.788912   4.356744   3.540639
    30  N    3.021129   3.628485   3.711757   3.765774   3.858865
    31  O    3.017683   3.901862   3.108231   3.851342   3.075984
    32  O    4.678084   5.626654   4.615570   5.360747   4.291803
    33  H    5.286955   6.223095   5.279600   5.887961   4.874765
    34  H    3.801357   4.254690   4.584332   3.615086   3.992079
    35  H    2.606117   3.130832   3.316633   4.626872   4.784531
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.428499   0.000000
    23  O    2.620598   1.202340   0.000000
    24  O    3.644085   1.300312   2.171925   0.000000
    25  H    3.895377   1.911579   2.995403   0.957520   0.000000
    26  H    1.014000   3.307208   3.604549   4.435234   4.532816
    27  H    1.015523   2.789674   2.798080   3.997950   4.310738
    28  H    1.024889   2.552602   2.360786   3.821504   4.247740
    29  C    3.952647   4.738524   3.930940   5.834538   6.501624
    30  N    5.389192   5.190976   4.085795   5.993504   6.862091
    31  O    2.935185   3.541187   2.742678   4.673358   5.347410
    32  O    4.173715   5.474217   4.849728   6.629411   7.177635
    33  H    5.127730   6.387122   5.716144   7.515119   8.081442
    34  H    6.215765   5.746916   4.674735   6.388646   7.269878
    35  H    5.709205   5.610829   4.439831   6.451221   7.345633
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.632356   0.000000
    28  H    1.648983   1.637776   0.000000
    29  C    4.312651   4.257937   2.945469   0.000000
    30  N    6.069011   5.510775   4.452186   2.407227   0.000000
    31  O    3.487841   3.250711   1.929385   1.219168   2.622321
    32  O    4.228010   4.533087   3.266948   1.294195   3.620718
    33  H    5.144974   5.461393   4.224258   1.892530   3.862332
    34  H    6.912515   6.395034   5.280967   3.223129   1.007523
    35  H    6.412179   5.652761   4.836238   2.918843   1.010080
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.162546   0.000000
    33  H    2.984879   0.957923   0.000000
    34  H    3.475914   4.385376   4.519165   0.000000
    35  H    3.112049   4.052464   4.255955   1.619702   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.21D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.539035   -1.361677    0.491406
      2          6           0       -3.192002   -1.222896   -0.200287
      3          1           0       -4.832604   -2.403903    0.507939
      4          1           0       -5.305055   -0.823184   -0.051912
      5          1           0       -4.502311   -0.984969    1.506835
      6          1           0       -3.261964   -1.557122   -1.231703
      7          6           0        4.144288   -1.373840    0.281388
      8          6           0        2.906720   -0.826548   -0.416030
      9          1           0        3.970390   -1.497182    1.344700
     10          1           0        4.961755   -0.677884    0.138971
     11          1           0        4.461070   -2.324695   -0.133326
     12          1           0        3.090310   -0.765865   -1.486034
     13         29           0        0.501245    0.805602    0.057380
     14         17           0        0.490212    3.065460    0.163489
     15          8           0        0.332891    0.765701   -2.228069
     16          8           0        0.580769    0.538135    2.358632
     17          1           0        0.368446    1.329474    2.848000
     18          1           0        0.149196   -0.181807    2.812235
     19          1           0        0.105282    1.605093   -2.620429
     20          1           0       -0.083157    0.093936   -2.762620
     21          7           0       -2.174524   -2.088761    0.458787
     22          6           0       -2.646669    0.193212   -0.224796
     23          8           0       -1.554747    0.445388    0.210787
     24          8           0       -3.381473    1.133289   -0.741642
     25          1           0       -4.236043    0.845057   -1.063322
     26          1           0       -2.369844   -3.065325    0.268082
     27          1           0       -2.180763   -1.974757    1.467871
     28          1           0       -1.219309   -1.890511    0.144686
     29          6           0        1.688771   -1.718145   -0.290221
     30          7           0        2.527258    0.512797    0.048273
     31          8           0        0.585663   -1.245453   -0.075542
     32          8           0        1.795602   -2.997559   -0.453400
     33          1           0        2.693817   -3.288463   -0.615266
     34          1           0        3.001726    1.218516   -0.492046
     35          1           0        2.808124    0.643408    1.009688
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4874817      0.2961958      0.2228002
 Leave Link  202 at Tue Mar 23 18:05:07 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1979.2861459556 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      34 ( 97.14%)
 GePol: Number of points                             =    2660
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.14D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     175
 GePol: Fraction of low-weight points (<1% of avg)   =       6.58%
 GePol: Cavity surface area                          =    352.126 Ang**2
 GePol: Cavity volume                                =    365.537 Ang**3
 Leave Link  301 at Tue Mar 23 18:05:07 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  8.23D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   538   538   538   539   539 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar 23 18:05:08 2021, MaxMem=   805306368 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar 23 18:05:09 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/jdb488/Gau-12300.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999989    0.003848   -0.001673    0.001901 Ang=   0.53 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77931659568    
 Leave Link  401 at Tue Mar 23 18:05:21 2021, MaxMem=   805306368 cpu:        47.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21226800.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.44D-15 for   2627.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.26D-15 for   1999    649.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.44D-15 for   2644.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.22D-10 for   2139   2136.
 Iteration    2 A*A^-1 deviation from unit magnitude is 6.44D-15 for   1326.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.58D-15 for   1860    664.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for    663.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.05D-16 for   2084    267.
 E= -2901.18423520438    
 DIIS: error= 2.69D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.18423520438     IErMin= 1 ErrMin= 2.69D-03
 ErrMax= 2.69D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-02 BMatP= 3.14D-02
 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.69D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.432 Goal=   None    Shift=    0.000
 Gap=     0.431 Goal=   None    Shift=    0.000
 GapD=    0.431 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=8.42D-04 MaxDP=7.25D-02              OVMax= 2.29D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.41D-04    CP:  1.00D+00
 E= -2901.19551958983     Delta-E=       -0.011284385452 Rises=F Damp=F
 DIIS: error= 7.34D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.19551958983     IErMin= 2 ErrMin= 7.34D-04
 ErrMax= 7.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-04 BMatP= 3.14D-02
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.34D-03
 Coeff-Com: -0.142D+00 0.114D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.141D+00 0.114D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.34D-04 MaxDP=1.64D-02 DE=-1.13D-02 OVMax= 6.52D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.14D-05    CP:  1.00D+00  1.10D+00
 E= -2901.19600542925     Delta-E=       -0.000485839420 Rises=F Damp=F
 DIIS: error= 1.21D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.19600542925     IErMin= 3 ErrMin= 1.21D-04
 ErrMax= 1.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-05 BMatP= 9.02D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
 Coeff-Com: -0.347D-01 0.200D+00 0.834D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.346D-01 0.200D+00 0.835D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.07D-05 MaxDP=2.70D-03 DE=-4.86D-04 OVMax= 1.47D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.96D-05    CP:  1.00D+00  1.10D+00  1.06D+00
 E= -2901.19602282448     Delta-E=       -0.000017395226 Rises=F Damp=F
 DIIS: error= 1.19D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.19602282448     IErMin= 4 ErrMin= 1.19D-04
 ErrMax= 1.19D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-05 BMatP= 7.98D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.351D-02-0.702D-01 0.455D+00 0.611D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.350D-02-0.701D-01 0.455D+00 0.612D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.00D-05 MaxDP=9.62D-04 DE=-1.74D-05 OVMax= 7.22D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.40D-06    CP:  1.00D+00  1.10D+00  1.11D+00  7.50D-01
 E= -2901.19603179747     Delta-E=       -0.000008972992 Rises=F Damp=F
 DIIS: error= 4.97D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.19603179747     IErMin= 5 ErrMin= 4.97D-05
 ErrMax= 4.97D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-06 BMatP= 5.25D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.464D-02-0.522D-01 0.145D+00 0.285D+00 0.618D+00
 Coeff:      0.464D-02-0.522D-01 0.145D+00 0.285D+00 0.618D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.31D-06 MaxDP=3.17D-04 DE=-8.97D-06 OVMax= 3.24D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.51D-06    CP:  1.00D+00  1.10D+00  1.13D+00  7.40D-01  1.14D+00
 E= -2901.19603285196     Delta-E=       -0.000001054495 Rises=F Damp=F
 DIIS: error= 4.01D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.19603285196     IErMin= 6 ErrMin= 4.01D-05
 ErrMax= 4.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 4.54D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-02-0.559D-02-0.575D-01-0.318D-01 0.289D+00 0.805D+00
 Coeff:      0.115D-02-0.559D-02-0.575D-01-0.318D-01 0.289D+00 0.805D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.55D-06 MaxDP=2.18D-04 DE=-1.05D-06 OVMax= 4.33D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.55D-06    CP:  1.00D+00  1.10D+00  1.14D+00  7.46D-01  1.26D+00
                    CP:  1.42D+00
 E= -2901.19603359200     Delta-E=       -0.000000740040 Rises=F Damp=F
 DIIS: error= 3.86D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.19603359200     IErMin= 7 ErrMin= 3.86D-05
 ErrMax= 3.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-07 BMatP= 1.12D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.522D-03 0.843D-02-0.416D-01-0.585D-01-0.307D-01 0.242D+00
 Coeff-Com:  0.881D+00
 Coeff:     -0.522D-03 0.843D-02-0.416D-01-0.585D-01-0.307D-01 0.242D+00
 Coeff:      0.881D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.30D-06 MaxDP=1.58D-04 DE=-7.40D-07 OVMax= 4.09D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.17D-07    CP:  1.00D+00  1.10D+00  1.14D+00  7.47D-01  1.35D+00
                    CP:  1.66D+00  1.20D+00
 E= -2901.19603408733     Delta-E=       -0.000000495321 Rises=F Damp=F
 DIIS: error= 3.42D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.19603408733     IErMin= 8 ErrMin= 3.42D-05
 ErrMax= 3.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 3.56D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.561D-03 0.468D-02 0.800D-02-0.682D-02-0.103D+00-0.213D+00
 Coeff-Com:  0.231D+00 0.108D+01
 Coeff:     -0.561D-03 0.468D-02 0.800D-02-0.682D-02-0.103D+00-0.213D+00
 Coeff:      0.231D+00 0.108D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.27D-06 MaxDP=1.97D-04 DE=-4.95D-07 OVMax= 5.13D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.82D-07    CP:  1.00D+00  1.10D+00  1.14D+00  7.53D-01  1.39D+00
                    CP:  1.80D+00  1.52D+00  1.99D+00
 E= -2901.19603461636     Delta-E=       -0.000000529030 Rises=F Damp=F
 DIIS: error= 3.00D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.19603461636     IErMin= 9 ErrMin= 3.00D-05
 ErrMax= 3.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 2.48D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.650D-03-0.112D-01 0.550D-01 0.754D-01 0.346D-01-0.353D+00
 Coeff-Com: -0.116D+01 0.961D-01 0.226D+01
 Coeff:      0.650D-03-0.112D-01 0.550D-01 0.754D-01 0.346D-01-0.353D+00
 Coeff:     -0.116D+01 0.961D-01 0.226D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.18D-06 MaxDP=5.28D-04 DE=-5.29D-07 OVMax= 1.39D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.78D-06    CP:  1.00D+00  1.10D+00  1.13D+00  7.54D-01  1.46D+00
                    CP:  2.07D+00  2.34D+00  3.00D+00  2.77D+00
 E= -2901.19603566757     Delta-E=       -0.000001051214 Rises=F Damp=F
 DIIS: error= 1.76D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.19603566757     IErMin=10 ErrMin= 1.76D-05
 ErrMax= 1.76D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-08 BMatP= 1.82D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.952D-03-0.121D-01 0.322D-01 0.603D-01 0.104D+00-0.678D-01
 Coeff-Com: -0.980D+00-0.806D+00 0.154D+01 0.113D+01
 Coeff:      0.952D-03-0.121D-01 0.322D-01 0.603D-01 0.104D+00-0.678D-01
 Coeff:     -0.980D+00-0.806D+00 0.154D+01 0.113D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.07D-06 MaxDP=5.05D-04 DE=-1.05D-06 OVMax= 1.34D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.56D-06    CP:  1.00D+00  1.10D+00  1.13D+00  7.68D-01  1.50D+00
                    CP:  2.25D+00  3.00D+00  3.00D+00  3.00D+00  2.25D+00
 E= -2901.19603619821     Delta-E=       -0.000000530642 Rises=F Damp=F
 DIIS: error= 6.03D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.19603619821     IErMin=11 ErrMin= 6.03D-06
 ErrMax= 6.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-08 BMatP= 9.55D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.290D-05 0.113D-02-0.121D-01-0.125D-01 0.112D-01 0.113D+00
 Coeff-Com:  0.206D+00-0.247D+00-0.499D+00 0.307D+00 0.113D+01
 Coeff:     -0.290D-05 0.113D-02-0.121D-01-0.125D-01 0.112D-01 0.113D+00
 Coeff:      0.206D+00-0.247D+00-0.499D+00 0.307D+00 0.113D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.45D-06 MaxDP=2.30D-04 DE=-5.31D-07 OVMax= 6.08D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.61D-07    CP:  1.00D+00  1.10D+00  1.13D+00  7.72D-01  1.52D+00
                    CP:  2.32D+00  3.00D+00  3.00D+00  3.00D+00  2.90D+00
                    CP:  1.40D+00
 E= -2901.19603628792     Delta-E=       -0.000000089705 Rises=F Damp=F
 DIIS: error= 3.79D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.19603628792     IErMin=12 ErrMin= 3.79D-06
 ErrMax= 3.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-09 BMatP= 1.94D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-03 0.211D-02-0.791D-02-0.128D-01-0.110D-01 0.369D-01
 Coeff-Com:  0.208D+00 0.463D-01-0.373D+00-0.779D-01 0.352D+00 0.838D+00
 Coeff:     -0.136D-03 0.211D-02-0.791D-02-0.128D-01-0.110D-01 0.369D-01
 Coeff:      0.208D+00 0.463D-01-0.373D+00-0.779D-01 0.352D+00 0.838D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.05D-07 MaxDP=3.63D-05 DE=-8.97D-08 OVMax= 9.17D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.49D-07    CP:  1.00D+00  1.10D+00  1.13D+00  7.71D-01  1.52D+00
                    CP:  2.32D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.48D+00  1.21D+00
 E= -2901.19603629681     Delta-E=       -0.000000008889 Rises=F Damp=F
 DIIS: error= 3.52D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.19603629681     IErMin=13 ErrMin= 3.52D-06
 ErrMax= 3.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-09 BMatP= 4.94D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.140D-04-0.202D-04 0.168D-02 0.131D-02-0.348D-02-0.193D-01
 Coeff-Com: -0.229D-01 0.542D-01 0.679D-01-0.708D-01-0.196D+00 0.762D-01
 Coeff-Com:  0.111D+01
 Coeff:     -0.140D-04-0.202D-04 0.168D-02 0.131D-02-0.348D-02-0.193D-01
 Coeff:     -0.229D-01 0.542D-01 0.679D-01-0.708D-01-0.196D+00 0.762D-01
 Coeff:      0.111D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.65D-07 MaxDP=2.18D-05 DE=-8.89D-09 OVMax= 5.72D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.09D-07    CP:  1.00D+00  1.10D+00  1.13D+00  7.71D-01  1.52D+00
                    CP:  2.33D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.51D+00  1.33D+00  1.62D+00
 E= -2901.19603630313     Delta-E=       -0.000000006327 Rises=F Damp=F
 DIIS: error= 3.27D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.19603630313     IErMin=14 ErrMin= 3.27D-06
 ErrMax= 3.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-09 BMatP= 2.79D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.721D-04-0.112D-02 0.409D-02 0.676D-02 0.592D-02-0.181D-01
 Coeff-Com: -0.108D+00-0.301D-01 0.198D+00 0.434D-01-0.179D+00-0.455D+00
 Coeff-Com: -0.710D-01 0.160D+01
 Coeff:      0.721D-04-0.112D-02 0.409D-02 0.676D-02 0.592D-02-0.181D-01
 Coeff:     -0.108D+00-0.301D-01 0.198D+00 0.434D-01-0.179D+00-0.455D+00
 Coeff:     -0.710D-01 0.160D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.39D-07 MaxDP=3.46D-05 DE=-6.33D-09 OVMax= 8.62D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.02D-08    CP:  1.00D+00  1.10D+00  1.13D+00  7.71D-01  1.52D+00
                    CP:  2.33D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.54D+00  1.46D+00  2.46D+00  2.50D+00
 E= -2901.19603631198     Delta-E=       -0.000000008849 Rises=F Damp=F
 DIIS: error= 2.86D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.19603631198     IErMin=15 ErrMin= 2.86D-06
 ErrMax= 2.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 2.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.689D-04-0.784D-03 0.107D-02 0.326D-02 0.881D-02 0.754D-02
 Coeff-Com: -0.470D-01-0.879D-01 0.641D-01 0.109D+00 0.104D+00-0.384D+00
 Coeff-Com: -0.136D+01 0.103D+01 0.155D+01
 Coeff:      0.689D-04-0.784D-03 0.107D-02 0.326D-02 0.881D-02 0.754D-02
 Coeff:     -0.470D-01-0.879D-01 0.641D-01 0.109D+00 0.104D+00-0.384D+00
 Coeff:     -0.136D+01 0.103D+01 0.155D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.16D-07 MaxDP=6.11D-05 DE=-8.85D-09 OVMax= 1.51D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.83D-07    CP:  1.00D+00  1.10D+00  1.13D+00  7.71D-01  1.52D+00
                    CP:  2.33D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.59D+00  1.65D+00  3.00D+00  3.00D+00  2.52D+00
 E= -2901.19603632459     Delta-E=       -0.000000012606 Rises=F Damp=F
 DIIS: error= 2.19D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.19603632459     IErMin=16 ErrMin= 2.19D-06
 ErrMax= 2.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 1.88D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.496D-04 0.965D-03-0.473D-02-0.684D-02-0.184D-02 0.282D-01
 Coeff-Com:  0.114D+00-0.279D-01-0.215D+00 0.227D-01 0.321D+00 0.307D+00
 Coeff-Com: -0.954D+00-0.136D+01 0.113D+01 0.164D+01
 Coeff:     -0.496D-04 0.965D-03-0.473D-02-0.684D-02-0.184D-02 0.282D-01
 Coeff:      0.114D+00-0.279D-01-0.215D+00 0.227D-01 0.321D+00 0.307D+00
 Coeff:     -0.954D+00-0.136D+01 0.113D+01 0.164D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=6.79D-07 MaxDP=1.01D-04 DE=-1.26D-08 OVMax= 2.50D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.22D-07    CP:  1.00D+00  1.10D+00  1.13D+00  7.71D-01  1.53D+00
                    CP:  2.33D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.68D+00  1.96D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2901.19603633790     Delta-E=       -0.000000013308 Rises=F Damp=F
 DIIS: error= 1.03D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.19603633790     IErMin=17 ErrMin= 1.03D-06
 ErrMax= 1.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-10 BMatP= 1.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.218D-04 0.228D-03-0.117D-03-0.770D-03-0.355D-02-0.407D-02
 Coeff-Com:  0.117D-01 0.351D-01-0.132D-01-0.436D-01-0.529D-01 0.130D+00
 Coeff-Com:  0.560D+00-0.320D+00-0.657D+00-0.480D-01 0.141D+01
 Coeff:     -0.218D-04 0.228D-03-0.117D-03-0.770D-03-0.355D-02-0.407D-02
 Coeff:      0.117D-01 0.351D-01-0.132D-01-0.436D-01-0.529D-01 0.130D+00
 Coeff:      0.560D+00-0.320D+00-0.657D+00-0.480D-01 0.141D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.92D-07 MaxDP=4.33D-05 DE=-1.33D-08 OVMax= 1.06D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.36D-07    CP:  1.00D+00  1.10D+00  1.13D+00  7.71D-01  1.53D+00
                    CP:  2.34D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.71D+00  2.09D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.66D+00
 E= -2901.19603634088     Delta-E=       -0.000000002985 Rises=F Damp=F
 DIIS: error= 5.39D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.19603634088     IErMin=18 ErrMin= 5.39D-07
 ErrMax= 5.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-10 BMatP= 3.90D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.254D-04-0.556D-03 0.306D-02 0.417D-02 0.154D-03-0.197D-01
 Coeff-Com: -0.695D-01 0.289D-01 0.135D+00-0.293D-01-0.224D+00-0.159D+00
 Coeff-Com:  0.787D+00 0.795D+00-0.946D+00-0.109D+01 0.433D+00 0.135D+01
 Coeff:      0.254D-04-0.556D-03 0.306D-02 0.417D-02 0.154D-03-0.197D-01
 Coeff:     -0.695D-01 0.289D-01 0.135D+00-0.293D-01-0.224D+00-0.159D+00
 Coeff:      0.787D+00 0.795D+00-0.946D+00-0.109D+01 0.433D+00 0.135D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.29D-07 MaxDP=3.24D-05 DE=-2.98D-09 OVMax= 7.93D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.01D-08    CP:  1.00D+00  1.10D+00  1.13D+00  7.71D-01  1.53D+00
                    CP:  2.34D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.74D+00  2.17D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.16D+00  1.77D+00
 E= -2901.19603634205     Delta-E=       -0.000000001167 Rises=F Damp=F
 DIIS: error= 3.12D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.19603634205     IErMin=19 ErrMin= 3.12D-07
 ErrMax= 3.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-11 BMatP= 1.79D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.819D-05-0.131D-03 0.484D-03 0.797D-03 0.994D-03-0.229D-02
 Coeff-Com: -0.126D-01-0.460D-02 0.236D-01 0.646D-02-0.222D-01-0.532D-01
 Coeff-Com: -0.223D-01 0.188D+00 0.383D-01-0.161D+00-0.271D+00 0.176D+00
 Coeff-Com:  0.111D+01
 Coeff:      0.819D-05-0.131D-03 0.484D-03 0.797D-03 0.994D-03-0.229D-02
 Coeff:     -0.126D-01-0.460D-02 0.236D-01 0.646D-02-0.222D-01-0.532D-01
 Coeff:     -0.223D-01 0.188D+00 0.383D-01-0.161D+00-0.271D+00 0.176D+00
 Coeff:      0.111D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=7.04D-08 MaxDP=9.41D-06 DE=-1.17D-09 OVMax= 2.29D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.66D-08    CP:  1.00D+00  1.10D+00  1.13D+00  7.71D-01  1.53D+00
                    CP:  2.34D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.75D+00  2.19D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.31D+00  1.99D+00  1.41D+00
 E= -2901.19603634218     Delta-E=       -0.000000000128 Rises=F Damp=F
 DIIS: error= 2.95D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19603634218     IErMin=20 ErrMin= 2.95D-07
 ErrMax= 2.95D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-11 BMatP= 4.43D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-05 0.489D-04-0.378D-03-0.440D-03 0.359D-03 0.284D-02
 Coeff-Com:  0.771D-02-0.759D-02-0.156D-01 0.856D-02 0.334D-01 0.792D-02
 Coeff-Com: -0.162D+00-0.810D-01 0.206D+00 0.147D+00-0.195D+00-0.202D+00
 Coeff-Com:  0.454D+00 0.797D+00
 Coeff:     -0.112D-05 0.489D-04-0.378D-03-0.440D-03 0.359D-03 0.284D-02
 Coeff:      0.771D-02-0.759D-02-0.156D-01 0.856D-02 0.334D-01 0.792D-02
 Coeff:     -0.162D+00-0.810D-01 0.206D+00 0.147D+00-0.195D+00-0.202D+00
 Coeff:      0.454D+00 0.797D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.07D-08 MaxDP=2.56D-06 DE=-1.28D-10 OVMax= 6.18D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.19603634222     Delta-E=       -0.000000000046 Rises=F Damp=F
 DIIS: error= 2.76D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19603634222     IErMin=20 ErrMin= 2.76D-07
 ErrMax= 2.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-11 BMatP= 2.62D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.156D-04-0.668D-04-0.119D-03-0.390D-03 0.341D-03 0.190D-02
 Coeff-Com:  0.300D-02-0.390D-02-0.407D-02 0.672D-03 0.162D-01 0.476D-01
 Coeff-Com: -0.544D-01-0.649D-01 0.335D-01 0.169D+00-0.429D-01-0.599D+00
 Coeff-Com: -0.174D+00 0.167D+01
 Coeff:      0.156D-04-0.668D-04-0.119D-03-0.390D-03 0.341D-03 0.190D-02
 Coeff:      0.300D-02-0.390D-02-0.407D-02 0.672D-03 0.162D-01 0.476D-01
 Coeff:     -0.544D-01-0.649D-01 0.335D-01 0.169D+00-0.429D-01-0.599D+00
 Coeff:     -0.174D+00 0.167D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.87D-08 MaxDP=2.36D-06 DE=-4.64D-11 OVMax= 7.85D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.87D-08    CP:  1.00D+00
 E= -2901.19603634225     Delta-E=       -0.000000000032 Rises=F Damp=F
 DIIS: error= 2.32D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19603634225     IErMin=20 ErrMin= 2.32D-07
 ErrMax= 2.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 1.81D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.173D-03 0.105D-03-0.609D-03-0.211D-02-0.251D-02 0.881D-02
 Coeff-Com:  0.757D-02-0.110D-01-0.284D-01 0.610D-02 0.173D+00 0.639D-01
 Coeff-Com: -0.228D+00-0.149D+00 0.225D+00 0.244D+00-0.512D+00-0.115D+01
 Coeff-Com: -0.415D+00 0.277D+01
 Coeff:      0.173D-03 0.105D-03-0.609D-03-0.211D-02-0.251D-02 0.881D-02
 Coeff:      0.757D-02-0.110D-01-0.284D-01 0.610D-02 0.173D+00 0.639D-01
 Coeff:     -0.228D+00-0.149D+00 0.225D+00 0.244D+00-0.512D+00-0.115D+01
 Coeff:     -0.415D+00 0.277D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.42D-08 MaxDP=6.16D-06 DE=-3.18D-11 OVMax= 2.04D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.33D-08    CP:  1.00D+00  3.00D+00
 E= -2901.19603634241     Delta-E=       -0.000000000154 Rises=F Damp=F
 DIIS: error= 1.17D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19603634241     IErMin=20 ErrMin= 1.17D-07
 ErrMax= 1.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-12 BMatP= 1.30D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.162D-05 0.622D-04-0.217D-03-0.166D-03-0.241D-03 0.144D-02
 Coeff-Com: -0.287D-04-0.346D-02-0.415D-02 0.809D-02 0.405D-01-0.201D-01
 Coeff-Com: -0.464D-01-0.332D-01 0.857D-01 0.185D+00-0.283D+00-0.113D+01
 Coeff-Com:  0.996D+00 0.121D+01
 Coeff:      0.162D-05 0.622D-04-0.217D-03-0.166D-03-0.241D-03 0.144D-02
 Coeff:     -0.287D-04-0.346D-02-0.415D-02 0.809D-02 0.405D-01-0.201D-01
 Coeff:     -0.464D-01-0.332D-01 0.857D-01 0.185D+00-0.283D+00-0.113D+01
 Coeff:      0.996D+00 0.121D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.92D-08 MaxDP=4.05D-06 DE=-1.54D-10 OVMax= 1.34D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.20D-08    CP:  1.00D+00  3.00D+00  2.43D+00
 E= -2901.19603634248     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 4.95D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19603634248     IErMin=20 ErrMin= 4.95D-08
 ErrMax= 4.95D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-12 BMatP= 4.90D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.986D-04 0.130D-03 0.388D-03-0.202D-02-0.847D-03 0.263D-02
 Coeff-Com:  0.576D-02-0.376D-02-0.462D-01-0.417D-02 0.608D-01 0.301D-01
 Coeff-Com: -0.888D-01-0.499D-01 0.254D+00 0.325D+00-0.235D+00-0.739D+00
 Coeff-Com:  0.458D+00 0.103D+01
 Coeff:      0.986D-04 0.130D-03 0.388D-03-0.202D-02-0.847D-03 0.263D-02
 Coeff:      0.576D-02-0.376D-02-0.462D-01-0.417D-02 0.608D-01 0.301D-01
 Coeff:     -0.888D-01-0.499D-01 0.254D+00 0.325D+00-0.235D+00-0.739D+00
 Coeff:      0.458D+00 0.103D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.40D-08 MaxDP=1.99D-06 DE=-7.55D-11 OVMax= 6.60D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.00D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.42D+00
 E= -2901.19603634236     Delta-E=        0.000000000123 Rises=F Damp=F
 DIIS: error= 2.17D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.19603634248     IErMin=20 ErrMin= 2.17D-08
 ErrMax= 2.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-13 BMatP= 1.47D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.911D-04 0.568D-04-0.934D-04-0.357D-03 0.188D-03 0.965D-03
 Coeff-Com: -0.237D-03-0.437D-02-0.585D-02 0.648D-02 0.101D-01 0.258D-02
 Coeff-Com: -0.207D-01-0.280D-01 0.832D-01 0.245D+00-0.269D+00-0.240D+00
 Coeff-Com:  0.393D-01 0.118D+01
 Coeff:      0.911D-04 0.568D-04-0.934D-04-0.357D-03 0.188D-03 0.965D-03
 Coeff:     -0.237D-03-0.437D-02-0.585D-02 0.648D-02 0.101D-01 0.258D-02
 Coeff:     -0.207D-01-0.280D-01 0.832D-01 0.245D+00-0.269D+00-0.240D+00
 Coeff:      0.393D-01 0.118D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.12D-09 MaxDP=5.26D-07 DE= 1.23D-10 OVMax= 1.66D-06

 Error on total polarization charges =  0.01201
 SCF Done:  E(UBHandHLYP) =  -2901.19603634     A.U. after   25 cycles
            NFock= 25  Conv=0.41D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896924010386D+03 PE=-1.081194742639D+04 EE= 3.034541233704D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar 23 18:36:14 2021, MaxMem=   805306368 cpu:      7402.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 Leave Link  701 at Tue Mar 23 18:36:23 2021, MaxMem=   805306368 cpu:        34.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar 23 18:36:23 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar 23 18:38:49 2021, MaxMem=   805306368 cpu:       584.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.62222596D+00-7.52877122D+00-3.98435094D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000285848   -0.000099149    0.000084705
      2        6           0.000351451    0.000447394    0.000894173
      3        1           0.000129327    0.000004348   -0.000009028
      4        1          -0.000037518    0.000104248    0.000255822
      5        1          -0.000105347   -0.000002217   -0.000244176
      6        1          -0.000344857    0.000231908   -0.000812370
      7        6          -0.000043396   -0.000032566    0.000016764
      8        6           0.000021436   -0.000141381    0.000052853
      9        1          -0.000043468   -0.000057730   -0.000114851
     10        1          -0.000009538   -0.000018370    0.000010796
     11        1          -0.000105491   -0.000059583    0.000120975
     12        1          -0.000055170    0.000009587    0.000100874
     13       29           0.000031069    0.000355509   -0.000518655
     14       17           0.000032282    0.000016015   -0.000024156
     15        8           0.000073682   -0.000235688   -0.000167222
     16        8          -0.000066112   -0.000154412   -0.000021559
     17        1          -0.000018469   -0.000056930    0.000014436
     18        1           0.000053671    0.000038767   -0.000077783
     19        1          -0.000240253    0.000205240    0.000029393
     20        1           0.000126788    0.000035366    0.000121879
     21        7           0.000139501   -0.000223676   -0.000088071
     22        6           0.000574527    0.000597051    0.000116510
     23        8          -0.000329498   -0.000753729   -0.000231873
     24        8           0.000081429   -0.000028382   -0.000027300
     25        1          -0.000037911   -0.000824710   -0.000104949
     26        1          -0.000199932   -0.000264059   -0.000005887
     27        1          -0.000020404    0.000580820    0.000422499
     28        1           0.000078969    0.000013798    0.000202891
     29        6           0.000080103    0.000123380    0.000070246
     30        7           0.000104501    0.000071137    0.000208689
     31        8           0.000082663    0.000006439   -0.000164657
     32        8          -0.000073692    0.000019223    0.000061345
     33        1           0.000040394    0.000083281   -0.000034021
     34        1           0.000043332   -0.000017026   -0.000070316
     35        1          -0.000028221    0.000026096   -0.000067977
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000894173 RMS     0.000239159
 Leave Link  716 at Tue Mar 23 18:38:50 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001936166 RMS     0.000257922
 Search for a local minimum.
 Step number   5 out of a maximum of  210
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .25792D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2    3    4    5
 DE= -1.38D-04 DEPred=-2.52D-04 R= 5.46D-01
 TightC=F SS=  1.41D+00  RLast= 2.50D-01 DXNew= 1.4142D-01 7.5108D-01
 Trust test= 5.46D-01 RLast= 2.50D-01 DXMaxT set to 1.41D-01
 ITU=  1  1  0  0  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00002   0.00028   0.00060   0.00084   0.00097
     Eigenvalues ---    0.00106   0.00140   0.00207   0.00243   0.00319
     Eigenvalues ---    0.00358   0.00448   0.00790   0.00928   0.00958
     Eigenvalues ---    0.01156   0.01292   0.01354   0.01466   0.01936
     Eigenvalues ---    0.02073   0.02213   0.02419   0.02762   0.03009
     Eigenvalues ---    0.03133   0.03186   0.03376   0.03777   0.03949
     Eigenvalues ---    0.04262   0.04386   0.04505   0.04641   0.04719
     Eigenvalues ---    0.04737   0.04820   0.04865   0.05072   0.05189
     Eigenvalues ---    0.05354   0.05626   0.05773   0.05906   0.06388
     Eigenvalues ---    0.07459   0.07763   0.09222   0.09485   0.09697
     Eigenvalues ---    0.10725   0.12017   0.12931   0.13192   0.13701
     Eigenvalues ---    0.13774   0.14656   0.15423   0.16213   0.17000
     Eigenvalues ---    0.17299   0.17598   0.17961   0.18692   0.20147
     Eigenvalues ---    0.21380   0.22362   0.24096   0.25480   0.29751
     Eigenvalues ---    0.30353   0.31843   0.32635   0.33594   0.34726
     Eigenvalues ---    0.35334   0.35398   0.35624   0.35833   0.36060
     Eigenvalues ---    0.36439   0.36743   0.38222   0.41112   0.43045
     Eigenvalues ---    0.45595   0.46495   0.47841   0.48252   0.50772
     Eigenvalues ---    0.55490   0.55808   0.56995   0.57054   0.57363
     Eigenvalues ---    0.57755   0.69634   0.81013   0.96958
 Eigenvalue     1 is  -1.79D-05 should be greater than     0.000000 Eigenvector:
                          D60       D58       D52       D54       D56
   1                   -0.25459  -0.24780  -0.23847  -0.23298  -0.22990
                          D50       D59       D57       D70       D51
   1                   -0.22788  -0.20442  -0.19763   0.17800  -0.17681
 RFO step:  Lambda=-4.60968286D-04 EMin=-1.79031192D-05
 Quartic linear search produced a step of  0.65377.
 Maximum step size (   0.141) exceeded in Quadratic search.
    -- Step size scaled by   0.695
 Iteration  1 RMS(Cart)=  0.11250989 RMS(Int)=  0.00413022
 Iteration  2 RMS(Cart)=  0.00929492 RMS(Int)=  0.00022900
 Iteration  3 RMS(Cart)=  0.00003664 RMS(Int)=  0.00022846
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00022846
 ITry= 1 IFail=0 DXMaxC= 4.67D-01 DCOld= 1.00D+10 DXMaxT= 1.41D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87350  -0.00028   0.00104  -0.00041   0.00063   2.87413
    R2        2.04640   0.00001  -0.00075  -0.00090  -0.00165   2.04475
    R3        2.04576   0.00015  -0.00017   0.00046   0.00029   2.04605
    R4        2.04785   0.00025   0.00004   0.00020   0.00024   2.04809
    R5        2.05314  -0.00087  -0.00007  -0.00215  -0.00222   2.05092
    R6        2.81522  -0.00029  -0.00101  -0.00279  -0.00379   2.81143
    R7        2.86800  -0.00094  -0.00236  -0.00324  -0.00560   2.86239
    R8        2.87679   0.00022  -0.00165  -0.00285  -0.00450   2.87229
    R9        2.04936   0.00012  -0.00059  -0.00086  -0.00145   2.04791
   R10        2.04657  -0.00001   0.00006   0.00012   0.00018   2.04675
   R11        2.04969   0.00014  -0.00104  -0.00105  -0.00209   2.04760
   R12        2.05476   0.00011  -0.00121  -0.00111  -0.00232   2.05245
   R13        2.86228  -0.00003   0.00045  -0.00035   0.00018   2.86246
   R14        2.77308   0.00031  -0.00153  -0.00191  -0.00345   2.76963
   R15        4.27527   0.00002   0.00103  -0.00081   0.00022   4.27549
   R16        4.33123   0.00004   0.00112   0.02490   0.02603   4.35726
   R17        4.38059   0.00005  -0.00556  -0.03199  -0.03755   4.34304
   R18        3.95508   0.00001  -0.00055  -0.00093  -0.00148   3.95360
   R19        3.86843   0.00009  -0.00123  -0.00382  -0.00515   3.86327
   R20        3.88734  -0.00008   0.00141   0.00753   0.00894   3.89627
   R21        1.80301   0.00012  -0.00065  -0.00070  -0.00134   1.80167
   R22        1.80279   0.00013  -0.00097  -0.00106  -0.00203   1.80076
   R23        1.80346  -0.00004   0.00027   0.00028   0.00055   1.80401
   R24        1.80301   0.00000   0.00048   0.00070   0.00118   1.80419
   R25        1.91618   0.00020  -0.00133  -0.00159  -0.00292   1.91326
   R26        1.91906  -0.00035  -0.00190  -0.00287  -0.00478   1.91428
   R27        1.93676  -0.00002  -0.00055   0.00005  -0.00050   1.93626
   R28        2.27209   0.00037   0.00093   0.00237   0.00330   2.27539
   R29        2.45723  -0.00064  -0.00167  -0.00372  -0.00539   2.45184
   R30        1.80945   0.00018  -0.00023  -0.00015  -0.00038   1.80907
   R31        2.30389  -0.00003  -0.00065  -0.00066  -0.00122   2.30267
   R32        2.44567  -0.00008  -0.00021  -0.00104  -0.00125   2.44442
   R33        1.90394  -0.00006  -0.00013   0.00004  -0.00009   1.90385
   R34        1.90877   0.00006  -0.00069  -0.00060  -0.00129   1.90748
   R35        1.81021  -0.00008  -0.00044  -0.00076  -0.00120   1.80901
    A1        1.91233   0.00026   0.00025   0.00291   0.00317   1.91550
    A2        1.93172  -0.00034   0.00004  -0.00254  -0.00250   1.92922
    A3        1.94388  -0.00009  -0.00189  -0.00159  -0.00349   1.94039
    A4        1.86980   0.00002   0.00235   0.00016   0.00251   1.87231
    A5        1.90651  -0.00005   0.00002  -0.00004  -0.00001   1.90649
    A6        1.89794   0.00020  -0.00061   0.00117   0.00055   1.89848
    A7        1.92486   0.00003   0.00141   0.00064   0.00209   1.92695
    A8        1.92916   0.00048   0.00032   0.00378   0.00400   1.93315
    A9        1.99414  -0.00020  -0.00661  -0.00714  -0.01375   1.98039
   A10        1.85998  -0.00014  -0.00023   0.00054   0.00031   1.86029
   A11        1.87009   0.00023   0.00689   0.00654   0.01346   1.88355
   A12        1.87974  -0.00041  -0.00124  -0.00390  -0.00520   1.87454
   A13        1.93876   0.00012   0.00016   0.00193   0.00208   1.94085
   A14        1.89901  -0.00001   0.00025   0.00003   0.00028   1.89929
   A15        1.95781  -0.00002  -0.00036  -0.00040  -0.00077   1.95704
   A16        1.89976  -0.00003  -0.00030  -0.00125  -0.00156   1.89820
   A17        1.89865  -0.00002  -0.00033   0.00059   0.00026   1.89892
   A18        1.86776  -0.00004   0.00060  -0.00105  -0.00045   1.86731
   A19        1.91094  -0.00012   0.00076   0.00145   0.00216   1.91311
   A20        1.98670  -0.00001   0.00028   0.00420   0.00453   1.99124
   A21        1.97511   0.00021  -0.00100   0.00185   0.00096   1.97607
   A22        1.82385   0.00006  -0.00061  -0.00350  -0.00407   1.81977
   A23        1.87977  -0.00001  -0.00042  -0.00471  -0.00513   1.87464
   A24        1.87869  -0.00014   0.00098  -0.00020   0.00058   1.87926
   A25        1.63464   0.00001   0.00394   0.01325   0.01710   1.65174
   A26        1.63971   0.00003  -0.00294   0.00989   0.00691   1.64662
   A27        1.73523   0.00015   0.00167   0.00301   0.00428   1.73951
   A28        1.71925   0.00005  -0.00133   0.00015  -0.00136   1.71789
   A29        1.56873   0.00005  -0.00147   0.00868   0.00735   1.57608
   A30        1.63661  -0.00005  -0.00553  -0.04706  -0.05214   1.58448
   A31        1.49194  -0.00002  -0.00328  -0.02297  -0.02616   1.46578
   A32        1.51184   0.00002   0.00461   0.01046   0.01457   1.52641
   A33        1.52474  -0.00005   0.00201   0.02029   0.02224   1.54698
   A34        1.51847  -0.00003   0.00217  -0.00100   0.00119   1.51965
   A35        2.81751  -0.00020   0.00125   0.00589   0.00510   2.82261
   A36        1.44390  -0.00022  -0.00121  -0.00211  -0.00285   1.44105
   A37        1.38623   0.00001   0.00070  -0.00083  -0.00030   1.38593
   A38        1.99573  -0.00003  -0.00013   0.00271   0.00231   1.99804
   A39        2.21808   0.00011   0.00369   0.01755   0.02089   2.23897
   A40        1.85983  -0.00004  -0.00096  -0.00249  -0.00381   1.85602
   A41        1.98859  -0.00006  -0.00107   0.00433   0.00324   1.99183
   A42        2.14541   0.00010  -0.00011  -0.00340  -0.00354   2.14187
   A43        1.85591  -0.00004   0.00044   0.00162   0.00204   1.85794
   A44        1.92303   0.00052   0.00021   0.00531   0.00553   1.92856
   A45        1.94997  -0.00057  -0.00160  -0.00461  -0.00622   1.94375
   A46        1.96984  -0.00023   0.00032  -0.00349  -0.00319   1.96666
   A47        1.86901   0.00021   0.00008   0.00334   0.00343   1.87244
   A48        1.88408  -0.00012   0.00188  -0.00006   0.00183   1.88590
   A49        1.86350   0.00022  -0.00082  -0.00019  -0.00104   1.86245
   A50        2.11317  -0.00098   0.00117   0.00105   0.00222   2.11539
   A51        2.06911  -0.00096  -0.00049  -0.00381  -0.00430   2.06481
   A52        2.10084   0.00194  -0.00064   0.00279   0.00214   2.10298
   A53        2.69443  -0.00033  -0.04951  -0.10192  -0.15143   2.54299
   A54        2.00451  -0.00147   0.00166  -0.00592  -0.00427   2.00025
   A55        2.11059   0.00013   0.00031  -0.00127  -0.00112   2.10947
   A56        2.10027  -0.00014   0.00037   0.00105   0.00150   2.10177
   A57        2.07165   0.00001  -0.00072   0.00007  -0.00058   2.07108
   A58        1.96913  -0.00003  -0.00108  -0.00784  -0.00949   1.95963
   A59        1.92607   0.00001  -0.00051  -0.00263  -0.00310   1.92296
   A60        1.92546   0.00002  -0.00022   0.00169   0.00165   1.92711
   A61        1.94795  -0.00002  -0.00072  -0.00677  -0.00743   1.94052
   A62        1.82603   0.00003   0.00262   0.01666   0.01947   1.84550
   A63        1.86390  -0.00001   0.00014   0.00039   0.00048   1.86438
   A64        2.02093   0.00000  -0.00177  -0.00628  -0.00838   2.01255
   A65        1.98114  -0.00010   0.00000  -0.00112  -0.00113   1.98001
   A66        3.12658  -0.00001   0.00066  -0.00972  -0.00906   3.11752
   A67        3.27435   0.00004   0.00100   0.02314   0.02401   3.29836
   A68        3.10409   0.00006  -0.00049  -0.00069  -0.00117   3.10292
   A69        3.10167   0.00009   0.00358   0.02363   0.02692   3.12859
    D1        1.08179  -0.00005   0.00138  -0.00398  -0.00260   1.07920
    D2       -0.97049  -0.00019   0.00061  -0.00736  -0.00675  -0.97723
    D3       -3.09385   0.00013   0.00679   0.00001   0.00680  -3.08705
    D4       -0.97640  -0.00004  -0.00168  -0.00444  -0.00612  -0.98252
    D5       -3.02868  -0.00017  -0.00245  -0.00782  -0.01027  -3.03895
    D6        1.13113   0.00014   0.00374  -0.00045   0.00328   1.13442
    D7       -3.09005   0.00000   0.00035  -0.00311  -0.00277  -3.09282
    D8        1.14085  -0.00014  -0.00042  -0.00649  -0.00691   1.13394
    D9       -0.98251   0.00018   0.00577   0.00088   0.00663  -0.97588
   D10        1.22976   0.00009  -0.01140  -0.03994  -0.05133   1.17843
   D11       -0.84560  -0.00014  -0.01061  -0.04466  -0.05525  -0.90085
   D12       -2.94590   0.00015  -0.00862  -0.03861  -0.04723  -2.99314
   D13       -0.86199  -0.00012  -0.01313  -0.04314  -0.05628  -0.91827
   D14       -2.93735  -0.00036  -0.01235  -0.04787  -0.06021  -2.99756
   D15        1.24554  -0.00007  -0.01036  -0.04182  -0.05219   1.19335
   D16       -2.86388  -0.00012  -0.02036  -0.04909  -0.06946  -2.93334
   D17        1.34395  -0.00036  -0.01958  -0.05382  -0.07339   1.27056
   D18       -0.75635  -0.00006  -0.01759  -0.04777  -0.06537  -0.82172
   D19        2.17996   0.00000  -0.05035  -0.02609  -0.07637   2.10360
   D20       -0.97387  -0.00002  -0.04664  -0.02314  -0.06971  -1.04358
   D21       -1.96553   0.00007  -0.04779  -0.02516  -0.07296  -2.03849
   D22        1.16382   0.00006  -0.04408  -0.02221  -0.06630   1.09751
   D23        0.02964  -0.00018  -0.04529  -0.02321  -0.06854  -0.03890
   D24       -3.12420  -0.00020  -0.04158  -0.02026  -0.06188   3.09710
   D25       -3.08653   0.00003  -0.00394   0.00548   0.00153  -3.08500
   D26       -1.05273   0.00001  -0.00404   0.00464   0.00067  -1.05206
   D27        1.09963  -0.00001  -0.00329   0.00923   0.00590   1.10552
   D28        1.10568   0.00000  -0.00382   0.00582   0.00199   1.10766
   D29        3.13947  -0.00001  -0.00392   0.00498   0.00113   3.14060
   D30       -0.99136  -0.00004  -0.00317   0.00957   0.00636  -0.98500
   D31       -0.95735   0.00007  -0.00451   0.00735   0.00282  -0.95453
   D32        1.07644   0.00006  -0.00460   0.00651   0.00197   1.07841
   D33       -3.05439   0.00003  -0.00386   0.01110   0.00720  -3.04719
   D34        2.41522   0.00015  -0.00220   0.02581   0.02357   2.43878
   D35       -0.76632   0.00014  -0.00320   0.02139   0.01822  -0.74811
   D36       -1.78402   0.00003  -0.00152   0.02759   0.02602  -1.75800
   D37        1.31763   0.00002  -0.00252   0.02316   0.02067   1.33829
   D38        0.21123  -0.00001  -0.00186   0.02053   0.01857   0.22980
   D39       -2.97031  -0.00002  -0.00286   0.01611   0.01322  -2.95709
   D40       -2.54576  -0.00005  -0.00195  -0.05040  -0.05237  -2.59812
   D41        1.54507  -0.00001   0.00023  -0.03344  -0.03318   1.51189
   D42       -0.51051  -0.00002   0.00051  -0.03334  -0.03288  -0.54338
   D43        1.62270  -0.00003  -0.00198  -0.05013  -0.05214   1.57056
   D44       -0.56965   0.00001   0.00020  -0.03316  -0.03296  -0.60261
   D45       -2.62523   0.00001   0.00048  -0.03306  -0.03265  -2.65789
   D46       -0.33495  -0.00003  -0.00155  -0.04377  -0.04531  -0.38027
   D47       -2.52730   0.00001   0.00064  -0.02681  -0.02613  -2.55343
   D48        1.70030   0.00001   0.00091  -0.02671  -0.02582   1.67448
   D49       -0.22167   0.00007   0.02053   0.09644   0.11653  -0.10514
   D50       -2.61703   0.00003   0.01716   0.07088   0.08815  -2.52888
   D51        1.51376   0.00023   0.02215   0.10013   0.12161   1.63537
   D52       -0.88159   0.00019   0.01878   0.07456   0.09322  -0.78837
   D53       -1.94582   0.00002   0.02194   0.09880   0.12116  -1.82465
   D54        1.94201  -0.00002   0.01857   0.07323   0.09278   2.03479
   D55        2.95743   0.00001   0.02102   0.09713   0.11770   3.07513
   D56        0.56207  -0.00003   0.01764   0.07157   0.08932   0.65139
   D57        0.03822   0.00006   0.01528   0.07667   0.09247   0.13069
   D58        2.31664   0.00009   0.01679   0.09502   0.11253   2.42917
   D59       -2.35113  -0.00004   0.00841   0.02948   0.03713  -2.31400
   D60       -0.07272  -0.00001   0.00992   0.04783   0.05720  -0.01552
   D61        0.25926  -0.00001  -0.00554  -0.02259  -0.02810   0.23115
   D62        2.54298  -0.00004  -0.00626  -0.01845  -0.02478   2.51820
   D63       -1.47252  -0.00016  -0.00766  -0.02576  -0.03307  -1.50559
   D64        0.81119  -0.00019  -0.00838  -0.02162  -0.02974   0.78145
   D65        1.97581   0.00004  -0.00663  -0.02152  -0.02812   1.94768
   D66       -2.02366   0.00001  -0.00735  -0.01738  -0.02480  -2.04846
   D67       -2.91914   0.00005  -0.00610  -0.02322  -0.02949  -2.94863
   D68       -0.63543   0.00003  -0.00682  -0.01908  -0.02616  -0.66159
   D69        1.74627   0.00003   0.00327   0.02400   0.02724   1.77351
   D70        0.11110   0.00001  -0.00049   0.00910   0.00860   0.11970
   D71       -2.90595   0.00006   0.00094   0.03560   0.03649  -2.86946
   D72       -1.66146   0.00016   0.02085   0.12969   0.15069  -1.51077
   D73       -1.38046   0.00004   0.00264   0.03339   0.03597  -1.34449
   D74       -2.83995   0.00006   0.00196   0.04864   0.05056  -2.78940
   D75       -0.65946   0.00003  -0.00014   0.03368   0.03350  -0.62597
   D76        1.34977   0.00002   0.00115   0.04026   0.04139   1.39117
   D77       -1.19458   0.00006   0.00499   0.05480   0.05985  -1.13473
   D78        0.98591   0.00004   0.00288   0.03984   0.04279   1.02870
   D79        2.99515   0.00003   0.00417   0.04642   0.05069   3.04583
   D80        1.80959   0.00004   0.00459   0.03566   0.04027   1.84985
   D81       -2.29311   0.00001   0.00248   0.02070   0.02321  -2.26990
   D82       -0.28387   0.00000   0.00377   0.02727   0.03110  -0.25277
   D83        0.56709  -0.00007  -0.01571  -0.05689  -0.07270   0.49439
   D84        2.74758  -0.00010  -0.01781  -0.07184  -0.08976   2.65782
   D85       -1.52637  -0.00011  -0.01652  -0.06527  -0.08187  -1.60823
   D86        0.28347   0.00006   0.00278   0.04040   0.04317   0.32664
   D87        2.46396   0.00003   0.00067   0.02544   0.02612   2.49007
   D88       -1.80999   0.00003   0.00196   0.03201   0.03401  -1.77598
   D89        1.47976  -0.00012  -0.00911  -0.07428  -0.08315   1.39662
   D90       -1.70666  -0.00002  -0.00565  -0.05161  -0.05734  -1.76400
   D91        3.05855  -0.00006  -0.01009  -0.06239  -0.07202   2.98653
   D92       -0.17299  -0.00007  -0.00403  -0.03073  -0.03490  -0.20789
   D93        1.70440  -0.00013   0.04212   0.00303   0.04516   1.74956
   D94       -1.42473  -0.00009   0.03834   0.00007   0.03840  -1.38633
   D95        0.01309  -0.00003  -0.00067   0.01067   0.01000   0.02308
   D96       -3.14066  -0.00007   0.00303   0.01358   0.01660  -3.12406
   D97        0.02235   0.00005   0.00451   0.01377   0.01840   0.04075
   D98       -3.07994   0.00006   0.00547   0.01810   0.02361  -3.05633
   D99        0.04141   0.00004   0.00134   0.00822   0.00953   0.05093
   D100      -3.13925   0.00004   0.00039   0.00386   0.00428  -3.13497
         Item               Value     Threshold  Converged?
 Maximum Force            0.001936     0.000450     NO 
 RMS     Force            0.000258     0.000300     YES
 Maximum Displacement     0.466584     0.001800     NO 
 RMS     Displacement     0.113759     0.001200     NO 
 Predicted change in Energy=-2.828902D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar 23 18:38:50 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.528757   -1.409287   -0.306135
      2          6           0        3.121706   -1.275630    0.255601
      3          1           0        4.824724   -2.450057   -0.307137
      4          1           0        5.237425   -0.874074    0.313240
      5          1           0        4.585513   -1.020984   -1.316396
      6          1           0        3.090081   -1.622492    1.283491
      7          6           0       -4.145786   -1.322734   -0.175638
      8          6           0       -2.850477   -0.768815    0.394981
      9          1           0       -4.058419   -1.505869   -1.240179
     10          1           0       -4.937031   -0.601908   -0.009998
     11          1           0       -4.447163   -2.241591    0.313174
     12          1           0       -2.947517   -0.649049    1.470095
     13         29           0       -0.461537    0.808099   -0.241876
     14         17           0       -0.433712    3.066649   -0.372407
     15          8           0       -0.329985    0.752729    2.059464
     16          8           0       -0.567375    0.503484   -2.517375
     17          1           0       -0.378462    1.289319   -3.025422
     18          1           0       -0.128491   -0.218216   -2.962402
     19          1           0       -0.201905    1.604377    2.468447
     20          1           0        0.122723    0.120154    2.609888
     21          7           0        2.166319   -2.122659   -0.508049
     22          6           0        2.592693    0.143394    0.226103
     23          8           0        1.590249    0.422956   -0.379511
     24          8           0        3.244571    1.056645    0.877581
     25          1           0        4.036506    0.744956    1.315930
     26          1           0        2.363926   -3.104138   -0.357341
     27          1           0        2.235613   -1.951196   -1.504020
     28          1           0        1.190460   -1.951448   -0.246811
     29          6           0       -1.658259   -1.688149    0.227931
     30          7           0       -2.486288    0.537582   -0.160668
     31          8           0       -0.563106   -1.243941   -0.068906
     32          8           0       -1.774205   -2.957634    0.447464
     33          1           0       -2.666042   -3.226007    0.668821
     34          1           0       -2.931289    1.274261    0.363056
     35          1           0       -2.811726    0.618372   -1.112742
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520922   0.000000
     3  H    1.082035   2.143881   0.000000
     4  H    1.082723   2.154261   1.743247   0.000000
     5  H    1.083802   2.163042   1.765808   1.761330   0.000000
     6  H    2.154566   1.085298   2.494784   2.472368   3.059009
     7  C    8.675956   7.280427   9.042024   9.406644   8.810673
     8  C    7.440085   5.995270   7.888490   8.089001   7.634550
     9  H    8.638365   7.337884   8.981775   9.445898   8.657857
    10  H    9.504773   8.091210   9.939609  10.183228   9.620871
    11  H    9.035675   7.630476   9.294953   9.780663   9.259300
    12  H    7.721892   6.221178   8.173733   8.269355   8.040486
    13  Cu   5.461132   4.174810   6.210024   5.967917   5.474747
    14  Cl   6.683151   5.647192   7.621645   6.939829   6.541597
    15  O    5.820459   4.391165   6.513806   6.057380   6.221303
    16  O    5.875274   4.946106   6.533246   6.603466   5.506234
    17  H    6.225575   5.440151   6.960255   6.882232   5.735793
    18  H    5.492209   4.694405   6.046973   6.320841   5.057233
    19  H    6.257767   4.923162   7.029176   6.354051   6.643563
    20  H    5.500501   4.060145   6.101134   5.694143   6.052636
    21  N    2.476042   1.487744   2.686015   3.415432   2.778420
    22  C    2.538197   1.514713   3.462990   2.835039   2.776043
    23  O    3.463716   2.373588   4.326809   3.932440   3.454609
    24  O    3.021777   2.416912   4.024600   2.831542   3.305783
    25  H    2.741199   2.458440   3.669298   2.251412   3.217000
    26  H    2.749842   2.072044   2.546737   3.698629   3.192924
    27  H    2.643312   2.082741   2.895667   3.670627   2.534271
    28  H    3.382556   2.106860   3.668805   4.225201   3.679153
    29  C    6.216281   4.797812   6.549494   6.944095   6.466432
    30  N    7.281642   5.908520   7.899262   7.865947   7.333158
    31  O    5.100067   3.699208   5.526317   5.824860   5.302284
    32  O    6.533959   5.180337   6.661301   7.315887   6.878069
    33  H    7.484393   6.121499   7.593825   8.253655   7.835067
    34  H    7.956226   6.569036   8.629916   8.446640   8.036855
    35  H    7.657983   6.376928   8.269198   8.309612   7.579453
                    6          7          8          9         10
     6  H    0.000000
     7  C    7.387603   0.000000
     8  C    6.066997   1.519953   0.000000
     9  H    7.581791   1.083706   2.162434   0.000000
    10  H    8.194464   1.083096   2.132035   1.761377   0.000000
    11  H    7.624621   1.083542   2.173745   1.762190   1.741543
    12  H    6.118415   2.144327   1.086108   3.051857   2.480135
    13  Cu   4.566016   4.256586   2.932453   4.391880   4.698078
    14  Cl   6.094847   5.751947   4.597871   5.899106   5.819754
    15  O    4.235642   4.885035   3.382082   5.467187   5.229015
    16  O    5.687121   4.650142   3.913198   4.225649   5.157783
    17  H    6.251093   5.397853   4.695310   4.954014   5.783604
    18  H    5.509882   5.012452   4.357108   4.479781   5.655614
    19  H    4.759620   5.577935   4.116581   6.188719   5.782025
    20  H    3.688002   5.297286   3.812610   5.911760   5.743369
    21  N    2.076805   6.371267   5.274145   6.297920   7.281368
    22  C    2.117503   6.907823   5.521662   7.007663   7.570202
    23  O    3.032974   5.999258   4.662640   6.030635   6.617573
    24  O    2.714112   7.835055   6.380817   8.024029   8.395071
    25  H    2.549820   8.570298   7.111272   8.782238   9.170414
    26  H    2.326994   6.751501   5.762788   6.676854   7.725657
    27  H    2.934003   6.548420   5.556307   6.315280   7.449799
    28  H    2.461422   5.373626   4.259072   5.360601   6.278812
    29  C    4.864694   2.546406   1.514750   2.819457   3.462207
    30  N    6.152025   2.492977   1.465624   2.795109   2.706895
    31  O    3.913828   3.585135   2.381807   3.695632   4.421188
    32  O    5.113006   2.947125   2.439682   3.189575   3.970162
    33  H    6.006832   2.554447   2.479274   2.922647   3.536111
    34  H    6.745019   2.917118   2.044923   3.401457   2.771675
    35  H    6.752387   2.534911   2.049151   2.466351   2.687388
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.474590   0.000000
    13  Cu   5.049149   3.351749   0.000000
    14  Cl   6.689935   4.849788   2.262491   0.000000
    15  O    5.382067   3.027179   2.305762   3.358420   0.000000
    16  O    5.531745   4.784697   2.298236   3.344932   4.589764
    17  H    6.337814   5.528742   2.826057   3.193814   5.113350
    18  H    5.785705   5.270631   2.926688   4.194231   5.118835
    19  H    6.120367   3.689583   2.836780   3.203502   0.953402
    20  H    5.633524   3.364100   2.991185   4.229130   0.952923
    21  N    6.665335   5.677666   3.945353   5.805815   4.592550
    22  C    7.433391   5.733184   3.160563   4.250031   3.503505
    23  O    6.635508   5.016130   2.092153   3.329502   3.121642
    24  O    8.388069   6.449994   3.879458   4.374055   3.777124
    25  H    9.049731   7.123453   4.760582   5.312588   4.429350
    26  H    6.898153   6.130123   4.827232   6.775369   5.289001
    27  H    6.931524   6.116026   4.059720   5.795224   5.156735
    28  H    5.672791   4.665497   3.216242   5.275890   3.865648
    29  C    2.844565   2.069997   2.807867   4.946517   3.328170
    30  N    3.434147   2.068868   2.044356   3.264059   3.102405
    31  O    4.028299   2.899627   2.061820   4.323198   2.927626
    32  O    2.770461   2.784241   4.047102   6.225841   4.295476
    33  H    2.065902   2.713297   4.686493   6.757587   4.818858
    34  H    3.829044   2.219216   2.585136   3.160926   3.149060
    35  H    3.589886   2.880251   2.513521   3.492435   4.029886
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954640   0.000000
    18  H    0.954735   1.529418   0.000000
    19  H    5.118980   5.505727   5.728993   0.000000
    20  H    5.187678   5.777097   5.588203   1.525879   0.000000
    21  N    4.290350   4.945166   3.862240   5.325299   4.350635
    22  C    4.200282   4.551189   4.207394   3.869413   3.432742
    23  O    3.038469   3.409875   3.168042   3.566292   3.343924
    24  O    5.134457   5.330472   5.267664   3.835240   3.691049
    25  H    5.995687   6.215755   6.048059   4.475604   4.169221
    26  H    5.125740   5.825960   4.618120   6.061244   4.921737
    27  H    3.861228   4.432718   3.274001   5.862089   5.067448
    28  H    3.777848   4.548050   3.481114   4.685638   3.686777
    29  C    3.678313   4.592113   3.831334   4.240473   3.480743
    30  N    3.039318   3.635224   3.739004   3.642623   3.828468
    31  O    3.008074   3.897754   3.100535   3.831650   3.083351
    32  O    4.714451   5.660887   4.673326   5.231486   4.212742
    33  H    5.335293   6.266468   5.354601   5.713426   4.768830
    34  H    3.805137   4.242516   4.598026   3.462829   3.963232
    35  H    2.650151   3.166905   3.364650   4.539635   4.766255
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.419870   0.000000
    23  O    2.613146   1.204083   0.000000
    24  O    3.631883   1.297457   2.172239   0.000000
    25  H    3.879139   1.906356   2.993723   0.957319   0.000000
    26  H    1.012454   3.307447   3.611019   4.428621   4.518062
    27  H    1.012995   2.740098   2.705108   3.967004   4.297041
    28  H    1.024626   2.564814   2.411480   3.812120   4.220514
    29  C    3.918910   4.628730   3.921550   5.656296   6.287614
    30  N    5.370690   5.108916   4.084016   5.847233   6.691053
    31  O    2.900819   3.459883   2.740795   4.548289   5.199029
    32  O    4.139797   5.360520   4.840644   6.441083   6.944622
    33  H    5.094518   6.261243   5.703503   7.302057   7.817381
    34  H    6.187366   5.640212   4.660519   6.201076   7.052539
    35  H    5.714878   5.588010   4.466900   6.390008   7.267238
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.631138   0.000000
    28  H    1.648616   1.634906   0.000000
    29  C    4.304131   4.269787   2.899983   0.000000
    30  N    6.068392   5.504086   4.440852   2.406351   0.000000
    31  O    3.480092   3.223753   1.899265   1.218521   2.623142
    32  O    4.218212   4.571636   3.206816   1.293534   3.618484
    33  H    5.135022   5.511135   4.163591   1.890772   3.858104
    34  H    6.908593   6.370748   5.269341   3.227188   1.007477
    35  H    6.419898   5.677271   4.834388   2.906533   1.009397
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.161052   0.000000
    33  H    2.982477   0.957286   0.000000
    34  H    3.483709   4.388041   4.518436   0.000000
    35  H    3.100661   4.037142   4.239628   1.619403   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.81D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.547584   -1.264463    0.411568
      2          6           0       -3.150305   -1.204073   -0.186067
      3          1           0       -4.869895   -2.294808    0.484405
      4          1           0       -5.255856   -0.750296   -0.225828
      5          1           0       -4.572144   -0.812227    1.396203
      6          1           0       -3.150195   -1.615394   -1.190401
      7          6           0        4.121362   -1.419039    0.099012
      8          6           0        2.828335   -0.867413   -0.478957
      9          1           0        4.052837   -1.532690    1.174562
     10          1           0        4.926884   -0.731501   -0.127969
     11          1           0        4.388370   -2.374478   -0.336770
     12          1           0        2.904678   -0.817907   -1.561246
     13         29           0        0.494990    0.809841    0.105504
     14         17           0        0.527638    3.072065    0.093516
     15          8           0        0.311381    0.613907   -2.184569
     16          8           0        0.643152    0.645700    2.393077
     17          1           0        0.485576    1.466614    2.854169
     18          1           0        0.195925   -0.034656    2.891700
     19          1           0        0.196073    1.441379   -2.643883
     20          1           0       -0.169327   -0.039545   -2.684552
     21          7           0       -2.200225   -2.026908    0.609968
     22          6           0       -2.584765    0.199304   -0.257140
     23          8           0       -1.562417    0.489273    0.309021
     24          8           0       -3.227349    1.087094   -0.951627
     25          1           0       -4.036441    0.769908   -1.353154
     26          1           0       -2.426064   -3.010246    0.525677
     27          1           0       -2.243158   -1.791568    1.594311
     28          1           0       -1.226313   -1.898651    0.318585
     29          6           0        1.617038   -1.742152   -0.229841
     30          7           0        2.509904    0.480538    0.000294
     31          8           0        0.540373   -1.250989    0.060586
     32          8           0        1.695716   -3.025552   -0.370990
     33          1           0        2.575325   -3.331102   -0.593074
     34          1           0        2.961891    1.170742   -0.577924
     35          1           0        2.858200    0.612074    0.938521
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4858011      0.3020581      0.2271118
 Leave Link  202 at Tue Mar 23 18:38:50 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1987.2779455513 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      34 ( 97.14%)
 GePol: Number of points                             =    2648
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.24D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     167
 GePol: Fraction of low-weight points (<1% of avg)   =       6.31%
 GePol: Cavity surface area                          =    348.726 Ang**2
 GePol: Cavity volume                                =    364.611 Ang**3
 Leave Link  301 at Tue Mar 23 18:38:50 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  7.93D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   538   538   538   542   542 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar 23 18:38:51 2021, MaxMem=   805306368 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar 23 18:38:51 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/jdb488/Gau-12300.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999866    0.014669   -0.001373    0.007192 Ang=   1.88 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77980062700    
 Leave Link  401 at Tue Mar 23 18:39:02 2021, MaxMem=   805306368 cpu:        45.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21035712.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2622.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.56D-15 for   2193    561.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.44D-15 for   2622.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.99D-10 for   2097   1518.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.78D-15 for    205.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.20D-15 for   2410    728.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for     70.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.17D-16 for   2178    518.
 E= -2901.13970566132    
 DIIS: error= 4.70D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.13970566132     IErMin= 1 ErrMin= 4.70D-03
 ErrMax= 4.70D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-01 BMatP= 1.47D-01
 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.70D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.432 Goal=   None    Shift=    0.000
 Gap=     0.432 Goal=   None    Shift=    0.000
 GapD=    0.432 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.83D-03 MaxDP=2.47D-01              OVMax= 4.29D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.82D-03    CP:  1.01D+00
 E= -2901.19377198346     Delta-E=       -0.054066322139 Rises=F Damp=F
 DIIS: error= 1.33D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.19377198346     IErMin= 2 ErrMin= 1.33D-03
 ErrMax= 1.33D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-03 BMatP= 1.47D-01
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02
 Coeff-Com: -0.135D+00 0.113D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.133D+00 0.113D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=3.00D-04 MaxDP=3.94D-02 DE=-5.41D-02 OVMax= 1.18D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.07D-04    CP:  1.02D+00  1.10D+00
 E= -2901.19590290452     Delta-E=       -0.002130921063 Rises=F Damp=F
 DIIS: error= 3.58D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.19590290452     IErMin= 3 ErrMin= 3.58D-04
 ErrMax= 3.58D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-04 BMatP= 4.32D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.58D-03
 Coeff-Com: -0.549D-01 0.362D+00 0.693D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.547D-01 0.361D+00 0.694D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=5.57D-05 MaxDP=5.55D-03 DE=-2.13D-03 OVMax= 2.45D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.44D-05    CP:  1.02D+00  1.10D+00  1.04D+00
 E= -2901.19605013468     Delta-E=       -0.000147230159 Rises=F Damp=F
 DIIS: error= 1.76D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.19605013468     IErMin= 4 ErrMin= 1.76D-04
 ErrMax= 1.76D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-04 BMatP= 8.10D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03
 Coeff-Com:  0.274D-02-0.637D-01 0.318D+00 0.743D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.274D-02-0.636D-01 0.318D+00 0.743D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.40D-05 MaxDP=3.05D-03 DE=-1.47D-04 OVMax= 1.61D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.70D-05    CP:  1.02D+00  1.10D+00  1.10D+00  8.40D-01
 E= -2901.19609872343     Delta-E=       -0.000048588744 Rises=F Damp=F
 DIIS: error= 1.87D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.19609872343     IErMin= 4 ErrMin= 1.76D-04
 ErrMax= 1.87D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-05 BMatP= 2.14D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.87D-03
 Coeff-Com:  0.440D-02-0.501D-01 0.962D-01 0.319D+00 0.631D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.439D-02-0.500D-01 0.960D-01 0.318D+00 0.631D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=8.97D-06 MaxDP=1.79D-03 DE=-4.86D-05 OVMax= 1.06D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.15D-06    CP:  1.02D+00  1.10D+00  1.11D+00  8.64D-01  1.03D+00
 E= -2901.19610555265     Delta-E=       -0.000006829227 Rises=F Damp=F
 DIIS: error= 1.64D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.19610555265     IErMin= 6 ErrMin= 1.64D-04
 ErrMax= 1.64D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-06 BMatP= 1.98D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03
 Coeff-Com:  0.151D-02-0.995D-02-0.320D-01-0.241D-01 0.314D+00 0.751D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.151D-02-0.994D-02-0.320D-01-0.241D-01 0.313D+00 0.751D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=5.19D-06 MaxDP=4.01D-04 DE=-6.83D-06 OVMax= 1.34D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.40D-06    CP:  1.02D+00  1.10D+00  1.12D+00  8.82D-01  1.12D+00
                    CP:  1.31D+00
 E= -2901.19611116957     Delta-E=       -0.000005616916 Rises=F Damp=F
 DIIS: error= 1.55D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.19611116957     IErMin= 7 ErrMin= 1.55D-04
 ErrMax= 1.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-06 BMatP= 7.02D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03
 Coeff-Com: -0.673D-03 0.102D-01-0.342D-01-0.885D-01-0.639D-01 0.241D+00
 Coeff-Com:  0.936D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.672D-03 0.102D-01-0.341D-01-0.883D-01-0.638D-01 0.240D+00
 Coeff:      0.936D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=3.95D-06 MaxDP=4.67D-04 DE=-5.62D-06 OVMax= 1.52D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.71D-06    CP:  1.02D+00  1.11D+00  1.12D+00  8.86D-01  1.22D+00
                    CP:  1.41D+00  1.59D+00
 E= -2901.19611649956     Delta-E=       -0.000005329995 Rises=F Damp=F
 DIIS: error= 1.37D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.19611649956     IErMin= 8 ErrMin= 1.37D-04
 ErrMax= 1.37D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-06 BMatP= 3.26D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03
 Coeff-Com: -0.103D-02 0.917D-02 0.561D-02-0.183D-01-0.183D+00-0.325D+00
 Coeff-Com:  0.321D+00 0.119D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.103D-02 0.915D-02 0.561D-02-0.183D-01-0.183D+00-0.325D+00
 Coeff:      0.321D+00 0.119D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=5.02D-06 MaxDP=6.65D-04 DE=-5.33D-06 OVMax= 2.14D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.50D-06    CP:  1.02D+00  1.11D+00  1.12D+00  8.90D-01  1.29D+00
                    CP:  1.65D+00  2.25D+00  2.03D+00
 E= -2901.19612301504     Delta-E=       -0.000006515475 Rises=F Damp=F
 DIIS: error= 1.14D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.19612301504     IErMin= 9 ErrMin= 1.14D-04
 ErrMax= 1.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-06 BMatP= 2.45D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03
 Coeff-Com:  0.171D-03-0.827D-02 0.535D-01 0.114D+00-0.397D-01-0.587D+00
 Coeff-Com: -0.119D+01 0.791D+00 0.186D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.171D-03-0.826D-02 0.534D-01 0.113D+00-0.397D-01-0.587D+00
 Coeff:     -0.119D+01 0.791D+00 0.186D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.14D-05 MaxDP=1.57D-03 DE=-6.52D-06 OVMax= 4.86D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.28D-06    CP:  1.02D+00  1.10D+00  1.11D+00  8.92D-01  1.42D+00
                    CP:  1.93D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19613393451     Delta-E=       -0.000010919475 Rises=F Damp=F
 DIIS: error= 5.92D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.19613393451     IErMin=10 ErrMin= 5.92D-05
 ErrMax= 5.92D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-07 BMatP= 1.78D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-02-0.133D-01 0.243D-01 0.799D-01 0.125D+00-0.566D-01
 Coeff-Com: -0.928D+00-0.471D+00 0.965D+00 0.127D+01
 Coeff:      0.103D-02-0.133D-01 0.243D-01 0.799D-01 0.125D+00-0.566D-01
 Coeff:     -0.928D+00-0.471D+00 0.965D+00 0.127D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.07D-05 MaxDP=1.46D-03 DE=-1.09D-05 OVMax= 4.33D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.57D-06    CP:  1.02D+00  1.10D+00  1.11D+00  8.94D-01  1.52D+00
                    CP:  2.16D+00  3.00D+00  3.00D+00  3.00D+00  2.39D+00
 E= -2901.19613836726     Delta-E=       -0.000004432746 Rises=F Damp=F
 DIIS: error= 1.34D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.19613836726     IErMin=11 ErrMin= 1.34D-05
 ErrMax= 1.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-08 BMatP= 6.67D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.986D-04-0.475D-03-0.441D-02-0.613D-02 0.207D-01 0.733D-01
 Coeff-Com:  0.738D-01-0.184D+00-0.177D+00 0.196D+00 0.101D+01
 Coeff:      0.986D-04-0.475D-03-0.441D-02-0.613D-02 0.207D-01 0.733D-01
 Coeff:      0.738D-01-0.184D+00-0.177D+00 0.196D+00 0.101D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=2.10D-06 MaxDP=2.44D-04 DE=-4.43D-06 OVMax= 7.62D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.61D-07    CP:  1.02D+00  1.10D+00  1.11D+00  8.96D-01  1.53D+00
                    CP:  2.18D+00  3.00D+00  3.00D+00  3.00D+00  2.63D+00
                    CP:  1.21D+00
 E= -2901.19613862794     Delta-E=       -0.000000260679 Rises=F Damp=F
 DIIS: error= 1.21D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.19613862794     IErMin=12 ErrMin= 1.21D-05
 ErrMax= 1.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-08 BMatP= 9.06D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-03 0.220D-02-0.571D-02-0.161D-01-0.167D-01 0.368D-01
 Coeff-Com:  0.190D+00 0.328D-01-0.245D+00-0.175D+00 0.375D+00 0.822D+00
 Coeff:     -0.141D-03 0.220D-02-0.571D-02-0.161D-01-0.167D-01 0.368D-01
 Coeff:      0.190D+00 0.328D-01-0.245D+00-0.175D+00 0.375D+00 0.822D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=8.71D-07 MaxDP=1.43D-04 DE=-2.61D-07 OVMax= 1.97D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.67D-07    CP:  1.02D+00  1.10D+00  1.11D+00  8.95D-01  1.54D+00
                    CP:  2.20D+00  3.00D+00  3.00D+00  3.00D+00  2.70D+00
                    CP:  1.27D+00  1.36D+00
 E= -2901.19613870500     Delta-E=       -0.000000077062 Rises=F Damp=F
 DIIS: error= 1.14D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.19613870500     IErMin=13 ErrMin= 1.14D-05
 ErrMax= 1.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-08 BMatP= 4.62D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.567D-04 0.556D-03 0.616D-04-0.143D-02-0.969D-02-0.100D-01
 Coeff-Com:  0.813D-02 0.607D-01 0.129D-02-0.853D-01-0.194D+00 0.204D+00
 Coeff-Com:  0.103D+01
 Coeff:     -0.567D-04 0.556D-03 0.616D-04-0.143D-02-0.969D-02-0.100D-01
 Coeff:      0.813D-02 0.607D-01 0.129D-02-0.853D-01-0.194D+00 0.204D+00
 Coeff:      0.103D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=5.19D-07 MaxDP=6.56D-05 DE=-7.71D-08 OVMax= 1.62D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.09D-07    CP:  1.02D+00  1.10D+00  1.11D+00  8.95D-01  1.54D+00
                    CP:  2.21D+00  3.00D+00  3.00D+00  3.00D+00  2.74D+00
                    CP:  1.28D+00  1.71D+00  1.41D+00
 E= -2901.19613877003     Delta-E=       -0.000000065025 Rises=F Damp=F
 DIIS: error= 1.06D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.19613877003     IErMin=14 ErrMin= 1.06D-05
 ErrMax= 1.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-08 BMatP= 3.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.670D-04-0.111D-02 0.322D-02 0.848D-02 0.829D-02-0.249D-01
 Coeff-Com: -0.984D-01-0.698D-02 0.136D+00 0.750D-01-0.252D+00-0.415D+00
 Coeff-Com:  0.167D+00 0.140D+01
 Coeff:      0.670D-04-0.111D-02 0.322D-02 0.848D-02 0.829D-02-0.249D-01
 Coeff:     -0.984D-01-0.698D-02 0.136D+00 0.750D-01-0.252D+00-0.415D+00
 Coeff:      0.167D+00 0.140D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=7.23D-07 MaxDP=1.00D-04 DE=-6.50D-08 OVMax= 2.40D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.32D-07    CP:  1.02D+00  1.10D+00  1.11D+00  8.94D-01  1.54D+00
                    CP:  2.21D+00  3.00D+00  3.00D+00  3.00D+00  2.77D+00
                    CP:  1.31D+00  2.14D+00  2.10D+00  2.43D+00
 E= -2901.19613885868     Delta-E=       -0.000000088648 Rises=F Damp=F
 DIIS: error= 9.47D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.19613885868     IErMin=15 ErrMin= 9.47D-06
 ErrMax= 9.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 2.49D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.995D-04-0.119D-02 0.142D-02 0.532D-02 0.173D-01-0.277D-02
 Coeff-Com: -0.462D-01-0.858D-01 0.565D-01 0.156D+00 0.130D+00-0.560D+00
 Coeff-Com: -0.153D+01 0.822D+00 0.203D+01
 Coeff:      0.995D-04-0.119D-02 0.142D-02 0.532D-02 0.173D-01-0.277D-02
 Coeff:     -0.462D-01-0.858D-01 0.565D-01 0.156D+00 0.130D+00-0.560D+00
 Coeff:     -0.153D+01 0.822D+00 0.203D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.74D-06 MaxDP=2.48D-04 DE=-8.86D-08 OVMax= 5.87D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.04D-06    CP:  1.02D+00  1.10D+00  1.11D+00  8.92D-01  1.54D+00
                    CP:  2.22D+00  3.00D+00  3.00D+00  3.00D+00  2.83D+00
                    CP:  1.37D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19613902999     Delta-E=       -0.000000171314 Rises=F Damp=F
 DIIS: error= 6.56D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.19613902999     IErMin=16 ErrMin= 6.56D-06
 ErrMax= 6.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 1.99D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.171D-04 0.398D-03-0.166D-02-0.391D-02-0.153D-02 0.175D-01
 Coeff-Com:  0.490D-01-0.166D-01-0.808D-01 0.662D-02 0.211D+00 0.102D+00
 Coeff-Com: -0.635D+00-0.906D+00 0.766D+00 0.149D+01
 Coeff:     -0.171D-04 0.398D-03-0.166D-02-0.391D-02-0.153D-02 0.175D-01
 Coeff:      0.490D-01-0.166D-01-0.808D-01 0.662D-02 0.211D+00 0.102D+00
 Coeff:     -0.635D+00-0.906D+00 0.766D+00 0.149D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.83D-06 MaxDP=2.62D-04 DE=-1.71D-07 OVMax= 6.10D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.82D-07    CP:  1.02D+00  1.10D+00  1.11D+00  8.91D-01  1.55D+00
                    CP:  2.23D+00  3.00D+00  3.00D+00  3.00D+00  2.89D+00
                    CP:  1.43D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.45D+00
 E= -2901.19613914011     Delta-E=       -0.000000110117 Rises=F Damp=F
 DIIS: error= 3.61D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.19613914011     IErMin=17 ErrMin= 3.61D-06
 ErrMax= 3.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-09 BMatP= 1.06D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.349D-04 0.459D-03-0.731D-03-0.240D-02-0.636D-02 0.336D-02
 Coeff-Com:  0.230D-01 0.268D-01-0.302D-01-0.569D-01-0.546D-02 0.262D+00
 Coeff-Com:  0.531D+00-0.659D+00-0.699D+00 0.454D+00 0.116D+01
 Coeff:     -0.349D-04 0.459D-03-0.731D-03-0.240D-02-0.636D-02 0.336D-02
 Coeff:      0.230D-01 0.268D-01-0.302D-01-0.569D-01-0.546D-02 0.262D+00
 Coeff:      0.531D+00-0.659D+00-0.699D+00 0.454D+00 0.116D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=9.83D-07 MaxDP=1.41D-04 DE=-1.10D-07 OVMax= 3.26D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.96D-07    CP:  1.02D+00  1.10D+00  1.11D+00  8.90D-01  1.55D+00
                    CP:  2.24D+00  3.00D+00  3.00D+00  3.00D+00  2.92D+00
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.53D+00
 E= -2901.19613917127     Delta-E=       -0.000000031164 Rises=F Damp=F
 DIIS: error= 2.03D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.19613917127     IErMin=18 ErrMin= 2.03D-06
 ErrMax= 2.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 4.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.178D-05-0.105D-03 0.663D-03 0.128D-02 0.245D-03-0.936D-02
 Coeff-Com: -0.147D-01 0.892D-02 0.341D-01-0.175D-01-0.948D-01 0.185D-01
 Coeff-Com:  0.426D+00 0.268D+00-0.526D+00-0.621D+00 0.269D+00 0.126D+01
 Coeff:      0.178D-05-0.105D-03 0.663D-03 0.128D-02 0.245D-03-0.936D-02
 Coeff:     -0.147D-01 0.892D-02 0.341D-01-0.175D-01-0.948D-01 0.185D-01
 Coeff:      0.426D+00 0.268D+00-0.526D+00-0.621D+00 0.269D+00 0.126D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=5.88D-07 MaxDP=8.03D-05 DE=-3.12D-08 OVMax= 1.89D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.86D-07    CP:  1.02D+00  1.10D+00  1.11D+00  8.90D-01  1.55D+00
                    CP:  2.25D+00  3.00D+00  3.00D+00  3.00D+00  2.93D+00
                    CP:  1.49D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.85D+00  2.52D+00
 E= -2901.19613918119     Delta-E=       -0.000000009923 Rises=F Damp=F
 DIIS: error= 1.22D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.19613918119     IErMin=19 ErrMin= 1.22D-06
 ErrMax= 1.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-10 BMatP= 1.90D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.896D-05-0.128D-03 0.285D-03 0.789D-03 0.157D-02-0.191D-02
 Coeff-Com: -0.712D-02-0.458D-02 0.861D-02 0.159D-01-0.914D-02-0.875D-01
 Coeff-Com: -0.171D+00 0.269D+00 0.221D+00-0.211D+00-0.434D+00 0.718D-01
 Coeff-Com:  0.134D+01
 Coeff:      0.896D-05-0.128D-03 0.285D-03 0.789D-03 0.157D-02-0.191D-02
 Coeff:     -0.712D-02-0.458D-02 0.861D-02 0.159D-01-0.914D-02-0.875D-01
 Coeff:     -0.171D+00 0.269D+00 0.221D+00-0.211D+00-0.434D+00 0.718D-01
 Coeff:      0.134D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=3.08D-07 MaxDP=4.00D-05 DE=-9.92D-09 OVMax= 9.68D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.26D-07    CP:  1.02D+00  1.10D+00  1.11D+00  8.89D-01  1.55D+00
                    CP:  2.25D+00  3.00D+00  3.00D+00  3.00D+00  2.95D+00
                    CP:  1.49D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.00D+00  3.00D+00  1.45D+00
 E= -2901.19613918428     Delta-E=       -0.000000003088 Rises=F Damp=F
 DIIS: error= 1.21D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19613918428     IErMin=20 ErrMin= 1.21D-06
 ErrMax= 1.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-10 BMatP= 6.89D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.958D-06 0.237D-04-0.101D-03-0.200D-03-0.320D-03 0.160D-02
 Coeff-Com:  0.229D-02 0.271D-03-0.668D-02 0.297D-02 0.130D-01-0.124D-01
 Coeff-Com: -0.961D-01-0.153D-01 0.127D+00 0.909D-01-0.115D+00-0.246D+00
 Coeff-Com:  0.198D+00 0.106D+01
 Coeff:     -0.958D-06 0.237D-04-0.101D-03-0.200D-03-0.320D-03 0.160D-02
 Coeff:      0.229D-02 0.271D-03-0.668D-02 0.297D-02 0.130D-01-0.124D-01
 Coeff:     -0.961D-01-0.153D-01 0.127D+00 0.909D-01-0.115D+00-0.246D+00
 Coeff:      0.198D+00 0.106D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=8.37D-08 MaxDP=1.01D-05 DE=-3.09D-09 OVMax= 2.65D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.19613918497     Delta-E=       -0.000000000688 Rises=F Damp=F
 DIIS: error= 1.10D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19613918497     IErMin=20 ErrMin= 1.10D-06
 ErrMax= 1.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-10 BMatP= 3.54D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-04-0.401D-04-0.906D-04-0.574D-03 0.323D-03-0.112D-03
 Coeff-Com:  0.274D-02 0.457D-03-0.856D-02-0.210D-02 0.533D-01 0.141D+00
 Coeff-Com: -0.155D+00-0.182D+00 0.941D-01 0.323D+00 0.365D-01-0.970D+00
 Coeff-Com: -0.200D+00 0.187D+01
 Coeff:      0.144D-04-0.401D-04-0.906D-04-0.574D-03 0.323D-03-0.112D-03
 Coeff:      0.274D-02 0.457D-03-0.856D-02-0.210D-02 0.533D-01 0.141D+00
 Coeff:     -0.155D+00-0.182D+00 0.941D-01 0.323D+00 0.365D-01-0.970D+00
 Coeff:     -0.200D+00 0.187D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=9.75D-08 MaxDP=1.05D-05 DE=-6.88D-10 OVMax= 3.06D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.75D-08    CP:  1.00D+00
 E= -2901.19613918600     Delta-E=       -0.000000001028 Rises=F Damp=F
 DIIS: error= 8.73D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19613918600     IErMin=20 ErrMin= 8.73D-07
 ErrMax= 8.73D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 2.62D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.644D-04 0.386D-04 0.239D-03-0.209D-02-0.228D-03-0.435D-04
 Coeff-Com:  0.635D-02-0.663D-02-0.149D-01 0.289D-01 0.141D+00-0.144D-01
 Coeff-Com: -0.185D+00-0.915D-01 0.190D+00 0.293D+00-0.378D+00-0.125D+01
 Coeff-Com:  0.199D+00 0.208D+01
 Coeff:      0.644D-04 0.386D-04 0.239D-03-0.209D-02-0.228D-03-0.435D-04
 Coeff:      0.635D-02-0.663D-02-0.149D-01 0.289D-01 0.141D+00-0.144D-01
 Coeff:     -0.185D+00-0.915D-01 0.190D+00 0.293D+00-0.378D+00-0.125D+01
 Coeff:      0.199D+00 0.208D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.59D-07 MaxDP=1.63D-05 DE=-1.03D-09 OVMax= 5.16D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.63D-08    CP:  1.00D+00  2.56D+00
 E= -2901.19613918735     Delta-E=       -0.000000001357 Rises=F Damp=F
 DIIS: error= 4.46D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19613918735     IErMin=20 ErrMin= 4.46D-07
 ErrMax= 4.46D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-11 BMatP= 1.63D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.533D-04 0.423D-03-0.836D-03 0.185D-02-0.246D-02 0.588D-03
 Coeff-Com:  0.241D-02-0.514D-03-0.215D-01-0.464D-01 0.664D-01 0.655D-01
 Coeff-Com: -0.561D-01-0.135D+00 0.135D-01 0.461D+00-0.103D+00-0.994D+00
 Coeff-Com:  0.351D+00 0.140D+01
 Coeff:     -0.533D-04 0.423D-03-0.836D-03 0.185D-02-0.246D-02 0.588D-03
 Coeff:      0.241D-02-0.514D-03-0.215D-01-0.464D-01 0.664D-01 0.655D-01
 Coeff:     -0.561D-01-0.135D+00 0.135D-01 0.461D+00-0.103D+00-0.994D+00
 Coeff:      0.351D+00 0.140D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.12D-07 MaxDP=1.14D-05 DE=-1.36D-09 OVMax= 3.49D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.70D-08    CP:  1.00D+00  3.00D+00  1.67D+00
 E= -2901.19613918786     Delta-E=       -0.000000000503 Rises=F Damp=F
 DIIS: error= 1.56D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19613918786     IErMin=20 ErrMin= 1.56D-07
 ErrMax= 1.56D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 5.40D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.727D-04 0.434D-04 0.700D-03-0.816D-03-0.109D-02 0.241D-02
 Coeff-Com:  0.318D-02-0.154D-01-0.498D-01 0.258D-01 0.701D-01 0.438D-02
 Coeff-Com: -0.985D-01-0.722D-01 0.275D+00 0.271D+00-0.433D+00-0.392D+00
 Coeff-Com:  0.551D+00 0.858D+00
 Coeff:      0.727D-04 0.434D-04 0.700D-03-0.816D-03-0.109D-02 0.241D-02
 Coeff:      0.318D-02-0.154D-01-0.498D-01 0.258D-01 0.701D-01 0.438D-02
 Coeff:     -0.985D-01-0.722D-01 0.275D+00 0.271D+00-0.433D+00-0.392D+00
 Coeff:      0.551D+00 0.858D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=3.10D-08 MaxDP=2.91D-06 DE=-5.03D-10 OVMax= 9.56D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  8.82D-09    CP:  1.00D+00  3.00D+00  1.89D+00  1.41D+00
 E= -2901.19613918786     Delta-E=       -0.000000000008 Rises=F Damp=F
 DIIS: error= 6.89D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19613918786     IErMin=20 ErrMin= 6.89D-08
 ErrMax= 6.89D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-12 BMatP= 1.26D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.229D-03-0.315D-03 0.999D-04-0.146D-03 0.176D-04 0.678D-03
 Coeff-Com:  0.136D-02 0.197D-02-0.758D-02-0.373D-02 0.943D-02 0.142D-01
 Coeff-Com: -0.572D-02-0.562D-01 0.295D-01 0.140D+00-0.907D-01-0.204D+00
 Coeff-Com:  0.994D-01 0.107D+01
 Coeff:      0.229D-03-0.315D-03 0.999D-04-0.146D-03 0.176D-04 0.678D-03
 Coeff:      0.136D-02 0.197D-02-0.758D-02-0.373D-02 0.943D-02 0.142D-01
 Coeff:     -0.572D-02-0.562D-01 0.295D-01 0.140D+00-0.907D-01-0.204D+00
 Coeff:      0.994D-01 0.107D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=9.18D-09 MaxDP=9.88D-07 DE=-8.19D-12 OVMax= 2.27D-06

 Error on total polarization charges =  0.01200
 SCF Done:  E(UBHandHLYP) =  -2901.19613919     A.U. after   25 cycles
            NFock= 25  Conv=0.92D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.896978786041D+03 PE=-1.082781590287D+04 EE= 3.042363032091D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar 23 19:10:30 2021, MaxMem=   805306368 cpu:      7540.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 Leave Link  701 at Tue Mar 23 19:10:39 2021, MaxMem=   805306368 cpu:        34.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar 23 19:10:39 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar 23 19:13:07 2021, MaxMem=   805306368 cpu:       589.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.61745406D+00-7.46712217D+00-3.80554627D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000254388    0.000261365   -0.000319133
      2        6           0.000104612   -0.000513916   -0.000008887
      3        1           0.000292764   -0.000626300    0.000116602
      4        1          -0.000045818    0.000255501   -0.000091893
      5        1           0.000311442   -0.000027497   -0.000148134
      6        1          -0.000382622    0.000659042   -0.000260057
      7        6          -0.000578588    0.000133302   -0.000188405
      8        6           0.000333954   -0.000509274    0.000347010
      9        1          -0.000113373   -0.000184689   -0.000813435
     10        1          -0.000029716   -0.000062080    0.000073877
     11        1          -0.000611506   -0.000661209    0.000416264
     12        1          -0.000224652   -0.000249501    0.001035731
     13       29          -0.000225322    0.000806713   -0.001098472
     14       17           0.000128313    0.000010321    0.000126417
     15        8          -0.000106911   -0.000010899   -0.000631840
     16        8           0.000301619   -0.000465255   -0.000521620
     17        1           0.000017777   -0.000388735    0.000078699
     18        1          -0.000394090    0.000537489    0.000019324
     19        1          -0.000139248    0.001095837    0.000255616
     20        1           0.000108586   -0.000745890    0.001232269
     21        7           0.000585482    0.000558126    0.000424640
     22        6           0.000758990    0.000834948    0.000251974
     23        8          -0.001122797   -0.001379326    0.000180918
     24        8           0.000683593    0.001333811    0.000376732
     25        1           0.000409418   -0.000343184    0.000842405
     26        1           0.000230648   -0.001794851    0.000356669
     27        1          -0.000110030    0.000491875   -0.001873943
     28        1          -0.000406751   -0.000055154    0.000262605
     29        6          -0.000983602    0.000178873    0.000541326
     30        7           0.000748063    0.000542263    0.000557099
     31        8           0.000891392    0.000583590   -0.000379187
     32        8           0.000049184   -0.000298821   -0.000344539
     33        1          -0.000251447   -0.000311092    0.000160810
     34        1          -0.000015134    0.000203507   -0.000190766
     35        1           0.000040158    0.000141113   -0.000786673
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001873943 RMS     0.000565051
 Leave Link  716 at Tue Mar 23 19:13:07 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002500454 RMS     0.000537492
 Search for a local minimum.
 Step number   6 out of a maximum of  210
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .53749D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    5    6
 DE= -1.03D-04 DEPred=-2.83D-04 R= 3.64D-01
 Trust test= 3.64D-01 RLast= 5.66D-01 DXMaxT set to 1.41D-01
 ITU=  0  1  1  0  0  0
     Eigenvalues ---   -0.00002   0.00030   0.00075   0.00077   0.00101
     Eigenvalues ---    0.00105   0.00168   0.00205   0.00253   0.00317
     Eigenvalues ---    0.00357   0.00475   0.00790   0.00933   0.01107
     Eigenvalues ---    0.01246   0.01325   0.01386   0.01482   0.01952
     Eigenvalues ---    0.02195   0.02214   0.02448   0.02810   0.03002
     Eigenvalues ---    0.03179   0.03315   0.03518   0.03829   0.03943
     Eigenvalues ---    0.04260   0.04397   0.04512   0.04639   0.04721
     Eigenvalues ---    0.04754   0.04820   0.04868   0.05067   0.05224
     Eigenvalues ---    0.05347   0.05729   0.05789   0.05977   0.06839
     Eigenvalues ---    0.07515   0.07750   0.09226   0.09489   0.09701
     Eigenvalues ---    0.10879   0.12495   0.12928   0.13225   0.13724
     Eigenvalues ---    0.13797   0.14658   0.15490   0.16224   0.17012
     Eigenvalues ---    0.17292   0.17612   0.17946   0.19022   0.20300
     Eigenvalues ---    0.21373   0.22593   0.24125   0.25418   0.29806
     Eigenvalues ---    0.30242   0.31846   0.32637   0.33808   0.35047
     Eigenvalues ---    0.35371   0.35623   0.35819   0.36029   0.36252
     Eigenvalues ---    0.36571   0.36814   0.37862   0.41111   0.45129
     Eigenvalues ---    0.45548   0.46499   0.47798   0.48112   0.50864
     Eigenvalues ---    0.55491   0.55841   0.57054   0.57151   0.57493
     Eigenvalues ---    0.57823   0.69546   0.81522   0.97780
 Eigenvalue     1 is  -2.03D-05 should be greater than     0.000000 Eigenvector:
                          D60       D58       D52       D54       D56
   1                   -0.26203  -0.24609  -0.23912  -0.23682  -0.23119
                          D50       D59       D57       D70       D51
   1                   -0.22938  -0.21194  -0.19600   0.18542  -0.16486
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-4.85761261D-04 EMin=-1.00000000D-04
 Quartic linear search produced a step of -0.30781.
 Maximum step size (   0.141) exceeded in Quadratic search.
    -- Step size scaled by   0.779
 Iteration  1 RMS(Cart)=  0.06623553 RMS(Int)=  0.00116129
 Iteration  2 RMS(Cart)=  0.00305196 RMS(Int)=  0.00009263
 Iteration  3 RMS(Cart)=  0.00000556 RMS(Int)=  0.00009257
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00009257
 ITry= 1 IFail=0 DXMaxC= 3.52D-01 DCOld= 1.00D+10 DXMaxT= 1.41D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87413   0.00046  -0.00019   0.00019  -0.00001   2.87412
    R2        2.04475   0.00069   0.00051   0.00007   0.00058   2.04533
    R3        2.04605   0.00003  -0.00009   0.00028   0.00019   2.04624
    R4        2.04809   0.00015  -0.00007   0.00018   0.00011   2.04820
    R5        2.05092  -0.00045   0.00068  -0.00088  -0.00020   2.05072
    R6        2.81143   0.00072   0.00117   0.00043   0.00160   2.81302
    R7        2.86239   0.00087   0.00173  -0.00139   0.00033   2.86273
    R8        2.87229   0.00160   0.00138  -0.00042   0.00096   2.87326
    R9        2.04791   0.00082   0.00045   0.00023   0.00068   2.04858
   R10        2.04675   0.00000  -0.00006   0.00013   0.00008   2.04683
   R11        2.04760   0.00091   0.00064   0.00046   0.00110   2.04870
   R12        2.05245   0.00102   0.00071   0.00065   0.00136   2.05381
   R13        2.86246   0.00000  -0.00006   0.00064   0.00062   2.86309
   R14        2.76963   0.00157   0.00106   0.00094   0.00196   2.77159
   R15        4.27549   0.00001  -0.00007   0.00263   0.00256   4.27805
   R16        4.35726   0.00086  -0.00801   0.05051   0.04250   4.39976
   R17        4.34304   0.00045   0.01156  -0.01898  -0.00742   4.33562
   R18        3.95360   0.00110   0.00046  -0.03034  -0.02989   3.92371
   R19        3.86327   0.00030   0.00159  -0.01256  -0.01102   3.85225
   R20        3.89627   0.00017  -0.00275   0.01416   0.01142   3.90770
   R21        1.80167   0.00107   0.00041   0.00032   0.00074   1.80241
   R22        1.80076   0.00127   0.00062   0.00027   0.00090   1.80166
   R23        1.80401  -0.00035  -0.00017  -0.00013  -0.00030   1.80370
   R24        1.80419  -0.00061  -0.00036  -0.00015  -0.00052   1.80367
   R25        1.91326   0.00184   0.00090   0.00098   0.00188   1.91514
   R26        1.91428   0.00192   0.00147   0.00030   0.00177   1.91606
   R27        1.93626   0.00045   0.00015  -0.00032  -0.00017   1.93610
   R28        2.27539   0.00152  -0.00101   0.00149   0.00048   2.27586
   R29        2.45184   0.00185   0.00166  -0.00235  -0.00069   2.45115
   R30        1.80907   0.00085   0.00012   0.00055   0.00067   1.80974
   R31        2.30267   0.00165   0.00038  -0.00067  -0.00024   2.30244
   R32        2.44442   0.00058   0.00038   0.00096   0.00134   2.44577
   R33        1.90385   0.00006   0.00003   0.00043   0.00046   1.90432
   R34        1.90748   0.00073   0.00040   0.00063   0.00103   1.90851
   R35        1.80901   0.00036   0.00037  -0.00025   0.00012   1.80912
    A1        1.91550   0.00004  -0.00098   0.00229   0.00132   1.91682
    A2        1.92922  -0.00018   0.00077  -0.00197  -0.00120   1.92802
    A3        1.94039   0.00045   0.00107  -0.00093   0.00014   1.94053
    A4        1.87231   0.00004  -0.00077   0.00080   0.00003   1.87234
    A5        1.90649  -0.00016   0.00000   0.00087   0.00087   1.90736
    A6        1.89848  -0.00021  -0.00017  -0.00100  -0.00116   1.89732
    A7        1.92695   0.00039  -0.00064   0.00214   0.00148   1.92844
    A8        1.93315  -0.00087  -0.00123   0.00211   0.00091   1.93406
    A9        1.98039  -0.00010   0.00423  -0.00393   0.00030   1.98069
   A10        1.86029   0.00018  -0.00010   0.00157   0.00147   1.86176
   A11        1.88355  -0.00054  -0.00414   0.00197  -0.00218   1.88137
   A12        1.87454   0.00098   0.00160  -0.00367  -0.00206   1.87249
   A13        1.94085   0.00023  -0.00064   0.00132   0.00068   1.94152
   A14        1.89929  -0.00013  -0.00009  -0.00036  -0.00044   1.89885
   A15        1.95704   0.00036   0.00024   0.00124   0.00148   1.95852
   A16        1.89820  -0.00007   0.00048  -0.00133  -0.00085   1.89736
   A17        1.89892  -0.00019  -0.00008   0.00069   0.00061   1.89953
   A18        1.86731  -0.00024   0.00014  -0.00178  -0.00164   1.86567
   A19        1.91311  -0.00031  -0.00067   0.00210   0.00141   1.91452
   A20        1.99124   0.00033  -0.00140   0.00545   0.00410   1.99534
   A21        1.97607   0.00023  -0.00030   0.00068   0.00043   1.97650
   A22        1.81977   0.00011   0.00125  -0.00297  -0.00172   1.81806
   A23        1.87464   0.00029   0.00158  -0.00370  -0.00212   1.87252
   A24        1.87926  -0.00065  -0.00018  -0.00239  -0.00265   1.87661
   A25        1.65174  -0.00039  -0.00526   0.00467  -0.00062   1.65112
   A26        1.64662   0.00016  -0.00213   0.01031   0.00815   1.65478
   A27        1.73951  -0.00042  -0.00132   0.00491   0.00348   1.74299
   A28        1.71789   0.00008   0.00042   0.00073   0.00089   1.71878
   A29        1.57608   0.00053  -0.00226   0.02469   0.02219   1.59827
   A30        1.58448  -0.00042   0.01605  -0.07108  -0.05506   1.52942
   A31        1.46578   0.00030   0.00805  -0.01732  -0.00922   1.45656
   A32        1.52641  -0.00007  -0.00448   0.02181   0.01741   1.54382
   A33        1.54698   0.00008  -0.00684   0.01891   0.01225   1.55923
   A34        1.51965  -0.00009  -0.00036   0.00040   0.00010   1.51976
   A35        2.82261   0.00034  -0.00157   0.00072  -0.00142   2.82119
   A36        1.44105   0.00057   0.00088  -0.00545  -0.00437   1.43668
   A37        1.38593  -0.00023   0.00009  -0.00072  -0.00062   1.38530
   A38        1.99804  -0.00057  -0.00071  -0.00874  -0.00958   1.98846
   A39        2.23897   0.00092  -0.00643   0.03699   0.03040   2.26937
   A40        1.85602  -0.00018   0.00117  -0.00249  -0.00147   1.85456
   A41        1.99183   0.00001  -0.00100   0.00648   0.00530   1.99713
   A42        2.14187   0.00035   0.00109   0.01316   0.01406   2.15593
   A43        1.85794  -0.00027  -0.00063   0.00065  -0.00022   1.85772
   A44        1.92856   0.00009  -0.00170   0.00363   0.00192   1.93048
   A45        1.94375   0.00012   0.00191  -0.00238  -0.00046   1.94329
   A46        1.96666  -0.00010   0.00098  -0.00287  -0.00189   1.96477
   A47        1.87244   0.00005  -0.00106   0.00235   0.00129   1.87372
   A48        1.88590  -0.00011  -0.00056   0.00178   0.00122   1.88712
   A49        1.86245  -0.00005   0.00032  -0.00234  -0.00201   1.86044
   A50        2.11539  -0.00052  -0.00068  -0.00678  -0.00747   2.10792
   A51        2.06481  -0.00024   0.00132   0.00214   0.00347   2.06827
   A52        2.10298   0.00076  -0.00066   0.00464   0.00398   2.10696
   A53        2.54299   0.00250   0.04661  -0.01951   0.02710   2.57010
   A54        2.00025   0.00006   0.00131  -0.00328  -0.00197   1.99828
   A55        2.10947  -0.00006   0.00034  -0.00131  -0.00100   2.10848
   A56        2.10177   0.00013  -0.00046   0.00037  -0.00008   2.10169
   A57        2.07108  -0.00006   0.00018   0.00084   0.00103   2.07211
   A58        1.95963   0.00064   0.00292  -0.00812  -0.00539   1.95425
   A59        1.92296  -0.00007   0.00096  -0.00153  -0.00050   1.92247
   A60        1.92711  -0.00012  -0.00051   0.00157   0.00110   1.92821
   A61        1.94052  -0.00027   0.00229  -0.00667  -0.00431   1.93620
   A62        1.84550  -0.00033  -0.00599   0.01559   0.00964   1.85514
   A63        1.86438   0.00011  -0.00015   0.00026   0.00008   1.86446
   A64        2.01255   0.00034   0.00258  -0.00955  -0.00706   2.00549
   A65        1.98001   0.00041   0.00035  -0.00005   0.00029   1.98030
   A66        3.11752  -0.00008   0.00279  -0.01265  -0.00984   3.10769
   A67        3.29836  -0.00023  -0.00739   0.01498   0.00753   3.30590
   A68        3.10292  -0.00014   0.00036   0.00138   0.00185   3.10477
   A69        3.12859   0.00036  -0.00829   0.05060   0.04216   3.17075
    D1        1.07920   0.00000   0.00080  -0.01745  -0.01666   1.06254
    D2       -0.97723   0.00007   0.00208  -0.02204  -0.01997  -0.99720
    D3       -3.08705  -0.00049  -0.00209  -0.01608  -0.01818  -3.10523
    D4       -0.98252   0.00004   0.00188  -0.01866  -0.01678  -0.99930
    D5       -3.03895   0.00011   0.00316  -0.02325  -0.02009  -3.05904
    D6        1.13442  -0.00045  -0.00101  -0.01729  -0.01830   1.11612
    D7       -3.09282   0.00012   0.00085  -0.01545  -0.01459  -3.10741
    D8        1.13394   0.00019   0.00213  -0.02003  -0.01791   1.11603
    D9       -0.97588  -0.00036  -0.00204  -0.01407  -0.01611  -0.99199
   D10        1.17843   0.00008   0.01580  -0.01593  -0.00013   1.17830
   D11       -0.90085  -0.00011   0.01701  -0.01972  -0.00271  -0.90357
   D12       -2.99314  -0.00006   0.01454  -0.01304   0.00150  -2.99164
   D13       -0.91827  -0.00001   0.01732  -0.02067  -0.00335  -0.92162
   D14       -2.99756  -0.00020   0.01853  -0.02445  -0.00592  -3.00348
   D15        1.19335  -0.00015   0.01606  -0.01778  -0.00171   1.19163
   D16       -2.93334   0.00005   0.02138  -0.02195  -0.00057  -2.93391
   D17        1.27056  -0.00014   0.02259  -0.02574  -0.00315   1.26741
   D18       -0.82172  -0.00009   0.02012  -0.01906   0.00106  -0.82066
   D19        2.10360  -0.00008   0.02351  -0.03282  -0.00933   2.09427
   D20       -1.04358   0.00011   0.02146  -0.03337  -0.01193  -1.05551
   D21       -2.03849  -0.00004   0.02246  -0.03127  -0.00881  -2.04731
   D22        1.09751   0.00016   0.02041  -0.03182  -0.01141   1.08610
   D23       -0.03890   0.00039   0.02110  -0.03031  -0.00920  -0.04811
   D24        3.09710   0.00059   0.01905  -0.03086  -0.01180   3.08530
   D25       -3.08500   0.00001  -0.00047   0.00569   0.00521  -3.07979
   D26       -1.05206   0.00014  -0.00020   0.00675   0.00657  -1.04550
   D27        1.10552  -0.00029  -0.00181   0.00848   0.00664   1.11216
   D28        1.10766   0.00004  -0.00061   0.00674   0.00613   1.11379
   D29        3.14060   0.00017  -0.00035   0.00781   0.00748  -3.13511
   D30       -0.98500  -0.00026  -0.00196   0.00953   0.00756  -0.97744
   D31       -0.95453   0.00020  -0.00087   0.00842   0.00755  -0.94698
   D32        1.07841   0.00033  -0.00061   0.00949   0.00890   1.08731
   D33       -3.04719  -0.00010  -0.00221   0.01121   0.00898  -3.03821
   D34        2.43878  -0.00004  -0.00725   0.03171   0.02446   2.46324
   D35       -0.74811   0.00013  -0.00561   0.02902   0.02340  -0.72471
   D36       -1.75800  -0.00016  -0.00801   0.03529   0.02730  -1.73070
   D37        1.33829   0.00000  -0.00636   0.03260   0.02623   1.36453
   D38        0.22980  -0.00006  -0.00572   0.02874   0.02301   0.25281
   D39       -2.95709   0.00011  -0.00407   0.02605   0.02195  -2.93515
   D40       -2.59812  -0.00006   0.01612  -0.05835  -0.04222  -2.64034
   D41        1.51189  -0.00011   0.01021  -0.04259  -0.03237   1.47953
   D42       -0.54338  -0.00014   0.01012  -0.04293  -0.03284  -0.57622
   D43        1.57056  -0.00001   0.01605  -0.05885  -0.04279   1.52777
   D44       -0.60261  -0.00007   0.01014  -0.04309  -0.03294  -0.63555
   D45       -2.65789  -0.00009   0.01005  -0.04343  -0.03341  -2.69130
   D46       -0.38027   0.00003   0.01395  -0.05259  -0.03861  -0.41888
   D47       -2.55343  -0.00003   0.00804  -0.03684  -0.02876  -2.58220
   D48        1.67448  -0.00005   0.00795  -0.03718  -0.02923   1.64525
   D49       -0.10514   0.00012  -0.03587   0.12290   0.08723  -0.01791
   D50       -2.52888   0.00001  -0.02713   0.08401   0.05709  -2.47179
   D51        1.63537  -0.00026  -0.03743   0.12998   0.09259   1.72795
   D52       -0.78837  -0.00038  -0.02869   0.09108   0.06245  -0.72592
   D53       -1.82465   0.00008  -0.03730   0.12803   0.09072  -1.73393
   D54        2.03479  -0.00003  -0.02856   0.08913   0.06058   2.09538
   D55        3.07513   0.00026  -0.03623   0.12153   0.08538  -3.12268
   D56        0.65139   0.00014  -0.02749   0.08263   0.05524   0.70663
   D57        0.13069   0.00009  -0.02846   0.10886   0.08001   0.21071
   D58        2.42917   0.00024  -0.03464   0.16043   0.12595   2.55512
   D59       -2.31400  -0.00026  -0.01143   0.02811   0.01616  -2.29784
   D60       -0.01552  -0.00011  -0.01761   0.07967   0.06210   0.04658
   D61        0.23115  -0.00005   0.00865  -0.01993  -0.01097   0.22018
   D62        2.51820  -0.00008   0.00763   0.00436   0.01208   2.53027
   D63       -1.50559   0.00039   0.01018  -0.02605  -0.01559  -1.52118
   D64        0.78145   0.00035   0.00916  -0.00176   0.00746   0.78891
   D65        1.94768   0.00004   0.00866  -0.01794  -0.00917   1.93851
   D66       -2.04846   0.00001   0.00763   0.00634   0.01388  -2.03458
   D67       -2.94863  -0.00019   0.00908  -0.01957  -0.01039  -2.95902
   D68       -0.66159  -0.00023   0.00805   0.00471   0.01266  -0.64893
   D69        1.77351   0.00032  -0.00838  -0.09017  -0.09856   1.67495
   D70        0.11970   0.00063  -0.00265  -0.09924  -0.10191   0.01779
   D71       -2.86946   0.00048  -0.01123  -0.07622  -0.08741  -2.95687
   D72       -1.51077   0.00029  -0.04638   0.05277   0.00636  -1.50441
   D73       -1.34449   0.00038  -0.01107  -0.07841  -0.08946  -1.43395
   D74       -2.78940   0.00005  -0.01556   0.05609   0.04052  -2.74887
   D75       -0.62597   0.00023  -0.01031   0.04301   0.03270  -0.59326
   D76        1.39117   0.00005  -0.01274   0.04880   0.03608   1.42725
   D77       -1.13473  -0.00040  -0.01842   0.05019   0.03175  -1.10298
   D78        1.02870  -0.00022  -0.01317   0.03711   0.02393   1.05263
   D79        3.04583  -0.00041  -0.01560   0.04289   0.02730   3.07314
   D80        1.84985  -0.00012  -0.01239   0.04291   0.03048   1.88033
   D81       -2.26990   0.00006  -0.00714   0.02983   0.02266  -2.24724
   D82       -0.25277  -0.00013  -0.00957   0.03561   0.02603  -0.22673
   D83        0.49439   0.00009   0.02238  -0.08645  -0.06405   0.43034
   D84        2.65782   0.00027   0.02763  -0.09953  -0.07187   2.58595
   D85       -1.60823   0.00009   0.02520  -0.09375  -0.06849  -1.67673
   D86        0.32664  -0.00002  -0.01329   0.04601   0.03266   0.35930
   D87        2.49007   0.00016  -0.00804   0.03293   0.02483   2.51491
   D88       -1.77598  -0.00003  -0.01047   0.03872   0.02821  -1.74777
   D89        1.39662  -0.00035   0.02559  -0.10095  -0.07532   1.32129
   D90       -1.76400   0.00000   0.01765  -0.05081  -0.03327  -1.79726
   D91        2.98653   0.00009   0.02217  -0.07302  -0.05104   2.93549
   D92       -0.20789   0.00011   0.01074  -0.03158  -0.02078  -0.22867
   D93        1.74956   0.00192  -0.01390   0.12638   0.11248   1.86204
   D94       -1.38633   0.00172  -0.01182   0.12696   0.11514  -1.27119
   D95        0.02308  -0.00054  -0.00308  -0.00403  -0.00711   0.01598
   D96       -3.12406  -0.00035  -0.00511  -0.00462  -0.00974  -3.13380
   D97        0.04075  -0.00016  -0.00566   0.00912   0.00336   0.04411
   D98       -3.05633  -0.00033  -0.00727   0.01177   0.00443  -3.05190
   D99        0.05093  -0.00012  -0.00293   0.00302   0.00010   0.05104
   D100      -3.13497   0.00004  -0.00132   0.00034  -0.00099  -3.13596
         Item               Value     Threshold  Converged?
 Maximum Force            0.002500     0.000450     NO 
 RMS     Force            0.000537     0.000300     NO 
 Maximum Displacement     0.352156     0.001800     NO 
 RMS     Displacement     0.066171     0.001200     NO 
 Predicted change in Energy=-2.851979D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar 23 19:13:07 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.580822   -1.361069   -0.320916
      2          6           0        3.172313   -1.288541    0.248324
      3          1           0        4.923348   -2.387778   -0.323357
      4          1           0        5.267791   -0.794329    0.295028
      5          1           0        4.615666   -0.969704   -1.331051
      6          1           0        3.156799   -1.650916    1.271107
      7          6           0       -4.184351   -1.268357   -0.103673
      8          6           0       -2.851429   -0.742286    0.404632
      9          1           0       -4.144610   -1.477025   -1.166722
     10          1           0       -4.946196   -0.519498    0.075177
     11          1           0       -4.496452   -2.166121    0.417804
     12          1           0       -2.899887   -0.601125    1.481163
     13         29           0       -0.450570    0.779144   -0.277225
     14         17           0       -0.379885    3.039665   -0.377461
     15          8           0       -0.434352    0.694714    2.049438
     16          8           0       -0.544896    0.488536   -2.551099
     17          1           0       -0.347916    1.273070   -3.057791
     18          1           0       -0.128615   -0.239221   -3.007254
     19          1           0       -0.388258    1.550844    2.467333
     20          1           0        0.004684    0.086476    2.637877
     21          7           0        2.243417   -2.156292   -0.526309
     22          6           0        2.590662    0.110229    0.243884
     23          8           0        1.580247    0.355515   -0.363833
     24          8           0        3.200349    1.036265    0.917078
     25          1           0        3.997733    0.745115    1.360412
     26          1           0        2.475546   -3.134008   -0.394897
     27          1           0        2.300059   -1.962878   -1.520011
     28          1           0        1.263886   -2.022361   -0.257495
     29          6           0       -1.688867   -1.693599    0.207344
     30          7           0       -2.473647    0.545381   -0.187223
     31          8           0       -0.589986   -1.277631   -0.115025
     32          8           0       -1.833985   -2.960475    0.428775
     33          1           0       -2.727063   -3.205098    0.671845
     34          1           0       -2.901071    1.301216    0.324170
     35          1           0       -2.808795    0.609239   -1.137792
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520918   0.000000
     3  H    1.082341   2.145056   0.000000
     4  H    1.082824   2.153475   1.743595   0.000000
     5  H    1.083860   2.163180   1.766649   1.760726   0.000000
     6  H    2.155549   1.085192   2.491180   2.478458   3.059995
     7  C    8.768354   7.365107   9.178864   9.472415   8.890216
     8  C    7.493174   6.050478   7.980274   8.120126   7.669538
     9  H    8.767098   7.454881   9.152519   9.549664   8.776492
    10  H    9.572315   8.156690  10.052722  10.220049   9.675194
    11  H    9.142796   7.720675   9.451512   9.860898   9.355244
    12  H    7.732141   6.234103   8.225049   8.255616   8.032928
    13  Cu   5.467844   4.204378   6.237829   5.958434   5.462212
    14  Cl   6.631611   5.634099   7.588435   6.859153   6.476102
    15  O    5.915808   4.492810   6.620941   6.148954   6.300847
    16  O    5.887931   4.981206   6.567930   6.597993   5.499671
    17  H    6.222670   5.466649   6.976042   6.859423   5.713914
    18  H    5.536583   4.753523   6.110804   6.350937   5.084433
    19  H    6.398853   5.065942   7.177315   6.496894   6.769057
    20  H    5.638340   4.199346   6.251728   5.827954   6.174873
    21  N    2.477504   1.488588   2.697555   3.417071   2.771852
    22  C    2.538592   1.514890   3.464567   2.826279   2.783399
    23  O    3.457159   2.369036   4.324768   3.918446   3.450433
    24  O    3.030766   2.419243   4.028830   2.830607   3.328831
    25  H    2.757330   2.460450   3.675169   2.262295   3.250603
    26  H    2.753357   2.074841   2.560022   3.707658   3.184448
    27  H    2.646107   2.083883   2.914476   3.669783   2.526685
    28  H    3.382808   2.106285   3.678251   4.224286   3.673559
    29  C    6.300685   4.878199   6.669701   7.015088   6.529764
    30  N    7.308758   5.952296   7.958485   7.871292   7.339086
    31  O    5.175578   3.779819   5.627849   5.891967   5.354657
    32  O    6.653561   5.281187   6.823139   7.425987   6.975539
    33  H    7.602053   6.217331   7.758043   8.358917   7.932481
    34  H    7.967598   6.602922   8.674647   8.433413   8.024847
    35  H    7.691282   6.426238   8.332553   8.321911   7.592959
                    6          7          8          9         10
     6  H    0.000000
     7  C    7.478560   0.000000
     8  C    6.138012   1.520462   0.000000
     9  H    7.699600   1.084064   2.163634   0.000000
    10  H    8.268549   1.083137   2.132188   1.761168   0.000000
    11  H    7.717889   1.084124   2.175679   1.763340   1.740986
    12  H    6.150580   2.146334   1.086828   3.054150   2.484118
    13  Cu   4.616886   4.261866   2.922979   4.418986   4.692687
    14  Cl   6.101431   5.753952   4.585123   5.932670   5.807213
    15  O    4.359375   4.748897   3.257701   5.368999   5.072352
    16  O    5.734899   4.724637   3.946057   4.328726   5.223495
    17  H    6.290634   5.468445   4.724151   5.055101   5.845765
    18  H    5.575949   5.093024   4.394059   4.587803   5.726171
    19  H    4.924394   5.382219   3.947200   6.040242   5.548290
    20  H    3.849990   5.186490   3.719087   5.842615   5.607660
    21  N    2.078552   6.502557   5.368754   6.455883   7.398069
    22  C    2.115970   6.922579   5.510806   7.062088   7.565002
    23  O    3.030563   5.994600   4.629844   6.064390   6.599458
    24  O    2.710751   7.803012   6.328496   8.037865   8.336390
    25  H    2.540888   8.552432   7.073676   8.810339   9.123867
    26  H    2.332218   6.922404   5.893745   6.867880   7.882822
    27  H    2.936267   6.673525   5.633109   6.472606   7.558848
    28  H    2.461243   5.502315   4.360369   5.511436   6.397999
    29  C    4.961240   2.550490   1.515080   2.822346   3.464993
    30  N    6.217103   2.494621   1.466662   2.800297   2.704870
    31  O    4.012369   3.594394   2.381336   3.712301   4.425778
    32  O    5.228039   2.944653   2.440519   3.175724   3.971053
    33  H    6.115099   2.544814   2.480385   2.894133   3.534545
    34  H    6.805113   2.903887   2.045688   3.389362   2.749461
    35  H    6.819047   2.546944   2.051222   2.477446   2.704409
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.475675   0.000000
    13  Cu   5.052407   3.316056   0.000000
    14  Cl   6.684218   4.802108   2.263846   0.000000
    15  O    5.229461   2.842709   2.328251   3.375144   0.000000
    16  O    5.610381   4.795048   2.294309   3.355621   4.606481
    17  H    6.412343   5.534190   2.825959   3.210303   5.140598
    18  H    5.875539   5.287420   2.931515   4.210706   5.151295
    19  H    5.907085   3.451345   2.851667   3.210842   0.953792
    20  H    5.501195   3.201143   3.030654   4.238098   0.953397
    21  N    6.805680   5.736032   3.992041   5.822528   4.683284
    22  C    7.445751   5.673008   3.157229   4.218035   3.571045
    23  O    6.625396   4.938701   2.076338   3.323697   3.161889
    24  O    8.351364   6.341302   3.849893   4.302036   3.822296
    25  H    9.028564   7.028805   4.740296   5.239150   4.485607
    26  H    7.085622   6.231402   4.887612   6.802060   5.394570
    27  H    7.070289   6.156367   4.077886   5.789037   5.223099
    28  H    5.801568   4.730735   3.284536   5.323577   3.948220
    29  C    2.854838   2.069465   2.807604   4.945626   3.266673
    30  N    3.436574   2.068736   2.038526   3.262128   3.030458
    31  O    4.041509   2.888099   2.067865   4.330364   2.932450
    32  O    2.778462   2.794674   4.049323   6.226242   4.236263
    33  H    2.067545   2.732314   4.685866   6.753321   4.728934
    34  H    3.817910   2.226552   2.576663   3.141794   3.070683
    35  H    3.601484   2.886556   2.516081   3.519186   3.975388
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954479   0.000000
    18  H    0.954462   1.528944   0.000000
    19  H    5.132026   5.532249   5.765661   0.000000
    20  H    5.233466   5.828633   5.656090   1.525733   0.000000
    21  N    4.343913   4.988379   3.931511   5.443387   4.478170
    22  C    4.217437   4.570393   4.252821   3.986611   3.524068
    23  O    3.052550   3.437605   3.203373   3.649565   3.400741
    24  O    5.133724   5.333464   5.301815   3.942865   3.751736
    25  H    6.000103   6.219639   6.088692   4.594713   4.243838
    26  H    5.186048   5.872416   4.688907   6.192057   5.066991
    27  H    3.894398   4.455097   3.328865   5.955854   5.172681
    28  H    3.851872   4.615130   3.560874   4.787699   3.796836
    29  C    3.698566   4.610897   3.857880   4.162396   3.456049
    30  N    3.051429   3.645328   3.750647   3.522282   3.786015
    31  O    3.009292   3.901864   3.107435   3.835301   3.129359
    32  O    4.736778   5.682203   4.703169   5.157309   4.188645
    33  H    5.365832   6.294800   5.392970   5.595781   4.707673
    34  H    3.805152   4.237576   4.599766   3.312052   3.907971
    35  H    2.671562   3.191080   3.376113   4.443258   4.737575
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.418861   0.000000
    23  O    2.602953   1.204336   0.000000
    24  O    3.632010   1.297093   2.174599   0.000000
    25  H    3.880142   1.905141   2.994837   0.957671   0.000000
    26  H    1.013450   3.308529   3.602679   4.431455   4.521699
    27  H    1.013933   2.737434   2.688833   3.967969   4.302576
    28  H    1.024539   2.561182   2.401184   3.805876   4.213130
    29  C    4.026809   4.644298   3.900284   5.644494   6.293990
    30  N    5.446532   5.101219   4.062179   5.801265   6.656863
    31  O    2.994892   3.488767   2.727450   4.559165   5.226431
    32  O    4.264282   5.388961   4.825038   6.446462   6.971963
    33  H    5.219315   6.281142   5.683618   7.292702   7.829508
    34  H    6.256471   5.619967   4.631405   6.135883   6.998324
    35  H    5.791970   5.595728   4.463975   6.365111   7.251779
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.633469   0.000000
    28  H    1.650078   1.634362   0.000000
    29  C    4.447449   4.355203   3.007144   0.000000
    30  N    6.170538   5.554813   4.535128   2.405118   0.000000
    31  O    3.594711   3.285713   2.002939   1.218396   2.622358
    32  O    4.390968   4.677957   3.308750   1.294243   3.616579
    33  H    5.311321   5.623104   4.265000   1.891624   3.855944
    34  H    7.006873   6.411479   5.360165   3.232956   1.007721
    35  H    6.518285   5.732561   4.928181   2.892523   1.009942
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.162224   0.000000
    33  H    2.983520   0.957347   0.000000
    34  H    3.490624   4.394499   4.523054   0.000000
    35  H    3.086979   4.018363   4.222633   1.620086   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.32D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.599639   -1.195884    0.385627
      2          6           0       -3.198048   -1.200756   -0.204891
      3          1           0       -4.969114   -2.210301    0.462503
      4          1           0       -5.280186   -0.653730   -0.258914
      5          1           0       -4.609577   -0.735980    1.367024
      6          1           0       -3.206848   -1.632080   -1.200644
      7          6           0        4.160884   -1.357929    0.052442
      8          6           0        2.835152   -0.831353   -0.473825
      9          1           0        4.130954   -1.492716    1.127678
     10          1           0        4.939603   -0.644073   -0.186705
     11          1           0        4.441604   -2.297253   -0.410368
     12          1           0        2.871818   -0.765046   -1.558008
     13         29           0        0.485414    0.797991    0.132619
     14         17           0        0.475955    3.061184    0.079078
     15          8           0        0.433469    0.556135   -2.182453
     16          8           0        0.604759    0.660092    2.419668
     17          1           0        0.435901    1.482336    2.874017
     18          1           0        0.175999   -0.023328    2.929667
     19          1           0        0.404008    1.382830   -2.657245
     20          1           0       -0.029918   -0.078444   -2.722404
     21          7           0       -2.281356   -2.038947    0.615479
     22          6           0       -2.579625    0.178648   -0.303323
     23          8           0       -1.554433    0.436932    0.273474
     24          8           0       -3.174251    1.073129   -1.030491
     25          1           0       -3.985353    0.774448   -1.442847
     26          1           0       -2.541115   -3.016617    0.554091
     27          1           0       -2.318550   -1.776983    1.594280
     28          1           0       -1.302600   -1.950434    0.325857
     29          6           0        1.650812   -1.734906   -0.197419
     30          7           0        2.500100    0.503405    0.033384
     31          8           0        0.568066   -1.268093    0.109562
     32          8           0        1.759189   -3.017394   -0.333595
     33          1           0        2.641897   -3.302304   -0.570589
     34          1           0        2.939945    1.210770   -0.533779
     35          1           0        2.850471    0.622515    0.973083
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4887862      0.2977171      0.2262609
 Leave Link  202 at Tue Mar 23 19:13:07 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1984.3621748739 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2657
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.18D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     178
 GePol: Fraction of low-weight points (<1% of avg)   =       6.70%
 GePol: Cavity surface area                          =    349.371 Ang**2
 GePol: Cavity volume                                =    364.770 Ang**3
 Leave Link  301 at Tue Mar 23 19:13:07 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  7.81D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   538   538   538   538   538 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar 23 19:13:08 2021, MaxMem=   805306368 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar 23 19:13:08 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/jdb488/Gau-12300.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999979    0.002878    0.005550   -0.001593 Ang=   0.74 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.78035718715    
 Leave Link  401 at Tue Mar 23 19:13:20 2021, MaxMem=   805306368 cpu:        45.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21178947.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   2652.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.40D-15 for   2280    381.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.77D-15 for   2652.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.73D-11 for   1518   1509.
 E= -2901.18569729690    
 DIIS: error= 1.58D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.18569729690     IErMin= 1 ErrMin= 1.58D-03
 ErrMax= 1.58D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-02 BMatP= 2.94D-02
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.58D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.434 Goal=   None    Shift=    0.000
 Gap=     0.433 Goal=   None    Shift=    0.000
 GapD=    0.433 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.27D-03 MaxDP=1.19D-01              OVMax= 1.52D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.18D-03    CP:  9.73D-01
 E= -2901.19581727069     Delta-E=       -0.010119973789 Rises=F Damp=F
 DIIS: error= 4.31D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.19581727069     IErMin= 2 ErrMin= 4.31D-04
 ErrMax= 4.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-03 BMatP= 2.94D-02
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.31D-03
 Coeff-Com: -0.862D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.858D-01 0.109D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.43D-04 MaxDP=1.70D-02 DE=-1.01D-02 OVMax= 5.95D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.11D-04    CP:  9.71D-01  1.07D+00
 E= -2901.19607926851     Delta-E=       -0.000261997824 Rises=F Damp=F
 DIIS: error= 6.17D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.19607926851     IErMin= 2 ErrMin= 4.31D-04
 ErrMax= 6.17D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.99D-04 BMatP= 1.05D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.17D-03
 Coeff-Com: -0.698D-01 0.562D+00 0.508D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.694D-01 0.559D+00 0.511D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.19D-05 MaxDP=5.71D-03 DE=-2.62D-04 OVMax= 2.23D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.06D-05    CP:  9.70D-01  1.08D+00  9.57D-01
 E= -2901.19622855020     Delta-E=       -0.000149281688 Rises=F Damp=F
 DIIS: error= 8.79D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.19622855020     IErMin= 4 ErrMin= 8.79D-05
 ErrMax= 8.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-05 BMatP= 8.99D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.471D-02-0.415D-02 0.106D+00 0.903D+00
 Coeff:     -0.471D-02-0.415D-02 0.106D+00 0.903D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.26D-05 MaxDP=1.48D-03 DE=-1.49D-04 OVMax= 1.21D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.20D-05    CP:  9.70D-01  1.07D+00  9.80D-01  9.39D-01
 E= -2901.19623790955     Delta-E=       -0.000009359350 Rises=F Damp=F
 DIIS: error= 8.20D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.19623790955     IErMin= 5 ErrMin= 8.20D-05
 ErrMax= 8.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 2.44D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.384D-02-0.544D-01 0.912D-02 0.471D+00 0.570D+00
 Coeff:      0.384D-02-0.544D-01 0.912D-02 0.471D+00 0.570D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.69D-06 MaxDP=6.41D-04 DE=-9.36D-06 OVMax= 7.35D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.25D-06    CP:  9.70D-01  1.08D+00  1.00D+00  9.89D-01  9.61D-01
 E= -2901.19624165260     Delta-E=       -0.000003743055 Rises=F Damp=F
 DIIS: error= 7.47D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.19624165260     IErMin= 6 ErrMin= 7.47D-05
 ErrMax= 7.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-06 BMatP= 1.05D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.145D-02-0.988D-02-0.167D-01-0.739D-01 0.110D+00 0.989D+00
 Coeff:      0.145D-02-0.988D-02-0.167D-01-0.739D-01 0.110D+00 0.989D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.47D-06 MaxDP=3.49D-04 DE=-3.74D-06 OVMax= 1.16D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.32D-06    CP:  9.70D-01  1.08D+00  1.01D+00  1.00D+00  1.08D+00
                    CP:  1.59D+00
 E= -2901.19624524615     Delta-E=       -0.000003593546 Rises=F Damp=F
 DIIS: error= 7.02D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.19624524615     IErMin= 7 ErrMin= 7.02D-05
 ErrMax= 7.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 2.39D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.553D-03 0.133D-01-0.104D-01-0.185D+00-0.141D+00 0.471D+00
 Coeff-Com:  0.852D+00
 Coeff:     -0.553D-03 0.133D-01-0.104D-01-0.185D+00-0.141D+00 0.471D+00
 Coeff:      0.852D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.11D-06 MaxDP=3.57D-04 DE=-3.59D-06 OVMax= 1.17D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.46D-06    CP:  9.70D-01  1.08D+00  1.01D+00  9.91D-01  1.22D+00
                    CP:  2.05D+00  1.65D+00
 E= -2901.19624848326     Delta-E=       -0.000003237114 Rises=F Damp=F
 DIIS: error= 6.12D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.19624848326     IErMin= 8 ErrMin= 6.12D-05
 ErrMax= 6.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 1.89D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.205D-02 0.217D-01 0.103D-01-0.580D-01-0.216D+00-0.717D+00
 Coeff-Com:  0.548D+00 0.141D+01
 Coeff:     -0.205D-02 0.217D-01 0.103D-01-0.580D-01-0.216D+00-0.717D+00
 Coeff:      0.548D+00 0.141D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.94D-06 MaxDP=7.51D-04 DE=-3.24D-06 OVMax= 2.45D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.66D-06    CP:  9.70D-01  1.08D+00  1.00D+00  9.93D-01  1.36D+00
                    CP:  3.00D+00  3.00D+00  2.75D+00
 E= -2901.19625428721     Delta-E=       -0.000005803947 Rises=F Damp=F
 DIIS: error= 4.73D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.19625428721     IErMin= 9 ErrMin= 4.73D-05
 ErrMax= 4.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.17D-07 BMatP= 1.50D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.211D-03-0.135D-01 0.168D-01 0.244D+00 0.159D+00-0.895D+00
 Coeff-Com: -0.961D+00 0.132D+00 0.232D+01
 Coeff:      0.211D-03-0.135D-01 0.168D-01 0.244D+00 0.159D+00-0.895D+00
 Coeff:     -0.961D+00 0.132D+00 0.232D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.25D-05 MaxDP=1.60D-03 DE=-5.80D-06 OVMax= 5.15D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.07D-05    CP:  9.70D-01  1.08D+00  1.01D+00  1.02D+00  1.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19626232596     Delta-E=       -0.000008038750 Rises=F Damp=F
 DIIS: error= 2.60D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.19626232596     IErMin=10 ErrMin= 2.60D-05
 ErrMax= 2.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-07 BMatP= 9.17D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-02-0.191D-01-0.192D-03 0.122D+00 0.189D+00 0.912D-01
 Coeff-Com: -0.663D+00-0.783D+00 0.820D+00 0.124D+01
 Coeff:      0.136D-02-0.191D-01-0.192D-03 0.122D+00 0.189D+00 0.912D-01
 Coeff:     -0.663D+00-0.783D+00 0.820D+00 0.124D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=8.44D-06 MaxDP=1.06D-03 DE=-8.04D-06 OVMax= 3.41D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.76D-06    CP:  9.70D-01  1.08D+00  1.01D+00  1.02D+00  1.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.73D+00
 E= -2901.19626441532     Delta-E=       -0.000002089365 Rises=F Damp=F
 DIIS: error= 1.32D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.19626441532     IErMin=11 ErrMin= 1.32D-05
 ErrMax= 1.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-08 BMatP= 2.67D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-07 0.124D-02-0.145D-02-0.247D-01-0.180D-01 0.886D-01
 Coeff-Com:  0.115D+00 0.228D-03-0.285D+00 0.286D-02 0.112D+01
 Coeff:      0.114D-07 0.124D-02-0.145D-02-0.247D-01-0.180D-01 0.886D-01
 Coeff:      0.115D+00 0.228D-03-0.285D+00 0.286D-02 0.112D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.41D-06 MaxDP=1.62D-04 DE=-2.09D-06 OVMax= 4.40D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.82D-07    CP:  9.70D-01  1.08D+00  1.01D+00  1.03D+00  1.71D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
                    CP:  1.21D+00
 E= -2901.19626453602     Delta-E=       -0.000000120699 Rises=F Damp=F
 DIIS: error= 1.05D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.19626453602     IErMin=12 ErrMin= 1.05D-05
 ErrMax= 1.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-08 BMatP= 3.84D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.196D-03 0.307D-02-0.407D-03-0.233D-01-0.328D-01 0.126D-01
 Coeff-Com:  0.116D+00 0.119D+00-0.193D+00-0.178D+00 0.320D+00 0.857D+00
 Coeff:     -0.196D-03 0.307D-02-0.407D-03-0.233D-01-0.328D-01 0.126D-01
 Coeff:      0.116D+00 0.119D+00-0.193D+00-0.178D+00 0.320D+00 0.857D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.58D-07 MaxDP=6.06D-05 DE=-1.21D-07 OVMax= 1.53D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.22D-07    CP:  9.70D-01  1.08D+00  1.01D+00  1.03D+00  1.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.26D+00  1.49D+00
 E= -2901.19626458031     Delta-E=       -0.000000044284 Rises=F Damp=F
 DIIS: error= 9.66D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.19626458031     IErMin=13 ErrMin= 9.66D-06
 ErrMax= 9.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-08 BMatP= 2.51D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.218D-04-0.150D-03 0.450D-03 0.794D-02 0.388D-02-0.334D-01
 Coeff-Com: -0.353D-01 0.110D-01 0.983D-01-0.278D-01-0.429D+00 0.128D+00
 Coeff-Com:  0.128D+01
 Coeff:     -0.218D-04-0.150D-03 0.450D-03 0.794D-02 0.388D-02-0.334D-01
 Coeff:     -0.353D-01 0.110D-01 0.983D-01-0.278D-01-0.429D+00 0.128D+00
 Coeff:      0.128D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.34D-07 MaxDP=7.36D-05 DE=-4.43D-08 OVMax= 1.87D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.30D-07    CP:  9.70D-01  1.08D+00  1.01D+00  1.03D+00  1.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
                    CP:  1.29D+00  2.10D+00  2.27D+00
 E= -2901.19626463683     Delta-E=       -0.000000056520 Rises=F Damp=F
 DIIS: error= 8.63D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.19626463683     IErMin=14 ErrMin= 8.63D-06
 ErrMax= 8.63D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-08 BMatP= 1.97D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.145D-03-0.245D-02 0.456D-03 0.192D-01 0.291D-01-0.186D-01
 Coeff-Com: -0.815D-01-0.118D+00 0.179D+00 0.156D+00-0.349D+00-0.102D+01
 Coeff-Com:  0.141D+00 0.206D+01
 Coeff:      0.145D-03-0.245D-02 0.456D-03 0.192D-01 0.291D-01-0.186D-01
 Coeff:     -0.815D-01-0.118D+00 0.179D+00 0.156D+00-0.349D+00-0.102D+01
 Coeff:      0.141D+00 0.206D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.12D-06 MaxDP=1.55D-04 DE=-5.65D-08 OVMax= 3.95D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.86D-07    CP:  9.70D-01  1.08D+00  1.01D+00  1.03D+00  1.73D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.36D+00  3.00D+00  3.00D+00  2.82D+00
 E= -2901.19626473927     Delta-E=       -0.000000102439 Rises=F Damp=F
 DIIS: error= 6.54D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.19626473927     IErMin=15 ErrMin= 6.54D-06
 ErrMax= 6.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 1.59D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-03-0.123D-02-0.690D-04 0.332D-02 0.126D-01 0.199D-01
 Coeff-Com: -0.159D-02-0.803D-01-0.282D-02 0.123D+00 0.212D+00-0.916D+00
 Coeff-Com: -0.131D+01 0.161D+01 0.133D+01
 Coeff:      0.104D-03-0.123D-02-0.690D-04 0.332D-02 0.126D-01 0.199D-01
 Coeff:     -0.159D-02-0.803D-01-0.282D-02 0.123D+00 0.212D+00-0.916D+00
 Coeff:     -0.131D+01 0.161D+01 0.133D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.50D-06 MaxDP=2.07D-04 DE=-1.02D-07 OVMax= 5.27D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.84D-07    CP:  9.70D-01  1.08D+00  1.01D+00  1.03D+00  1.75D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.45D+00  3.00D+00  3.00D+00  3.00D+00  2.88D+00
 E= -2901.19626483101     Delta-E=       -0.000000091739 Rises=F Damp=F
 DIIS: error= 3.82D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.19626483101     IErMin=16 ErrMin= 3.82D-06
 ErrMax= 3.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-09 BMatP= 1.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.533D-04 0.994D-03-0.258D-03-0.860D-02-0.129D-01 0.178D-01
 Coeff-Com:  0.330D-01 0.456D-01-0.933D-01-0.413D-01 0.227D+00 0.289D+00
 Coeff-Com: -0.430D+00-0.672D+00 0.358D+00 0.129D+01
 Coeff:     -0.533D-04 0.994D-03-0.258D-03-0.860D-02-0.129D-01 0.178D-01
 Coeff:      0.330D-01 0.456D-01-0.933D-01-0.413D-01 0.227D+00 0.289D+00
 Coeff:     -0.430D+00-0.672D+00 0.358D+00 0.129D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=9.88D-07 MaxDP=1.38D-04 DE=-9.17D-08 OVMax= 3.50D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.99D-07    CP:  9.70D-01  1.08D+00  1.01D+00  1.03D+00  1.75D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.00D+00
                    CP:  1.50D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.63D+00
 E= -2901.19626486440     Delta-E=       -0.000000033398 Rises=F Damp=F
 DIIS: error= 2.03D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.19626486440     IErMin=17 ErrMin= 2.03D-06
 ErrMax= 2.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 4.21D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.317D-04 0.419D-03-0.665D-04-0.154D-02-0.486D-02-0.290D-02
 Coeff-Com:  0.137D-02 0.279D-01-0.848D-02-0.423D-01-0.258D-01 0.391D+00
 Coeff-Com:  0.411D+00-0.774D+00-0.446D+00 0.334D+00 0.114D+01
 Coeff:     -0.317D-04 0.419D-03-0.665D-04-0.154D-02-0.486D-02-0.290D-02
 Coeff:      0.137D-02 0.279D-01-0.848D-02-0.423D-01-0.258D-01 0.391D+00
 Coeff:      0.411D+00-0.774D+00-0.446D+00 0.334D+00 0.114D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.80D-07 MaxDP=6.60D-05 DE=-3.34D-08 OVMax= 1.65D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.32D-07    CP:  9.70D-01  1.08D+00  1.01D+00  1.03D+00  1.76D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.52D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.94D+00  1.50D+00
 E= -2901.19626487347     Delta-E=       -0.000000009072 Rises=F Damp=F
 DIIS: error= 1.49D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.19626487347     IErMin=18 ErrMin= 1.49D-06
 ErrMax= 1.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-10 BMatP= 1.82D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-04-0.282D-03 0.110D-03 0.303D-02 0.489D-02-0.111D-01
 Coeff-Com: -0.821D-02-0.171D-01 0.421D-01 0.120D-02-0.111D+00-0.831D-02
 Coeff-Com:  0.354D+00 0.698D-01-0.329D+00-0.551D+00 0.358D+00 0.120D+01
 Coeff:      0.104D-04-0.282D-03 0.110D-03 0.303D-02 0.489D-02-0.111D-01
 Coeff:     -0.821D-02-0.171D-01 0.421D-01 0.120D-02-0.111D+00-0.831D-02
 Coeff:      0.354D+00 0.698D-01-0.329D+00-0.551D+00 0.358D+00 0.120D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.07D-07 MaxDP=3.94D-05 DE=-9.07D-09 OVMax= 9.64D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.71D-08    CP:  9.70D-01  1.08D+00  1.01D+00  1.03D+00  1.76D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.02D+00
                    CP:  1.54D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.10D+00  1.81D+00  1.82D+00
 E= -2901.19626487695     Delta-E=       -0.000000003477 Rises=F Damp=F
 DIIS: error= 1.38D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.19626487695     IErMin=19 ErrMin= 1.38D-06
 ErrMax= 1.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-10 BMatP= 8.84D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.384D-05-0.719D-04 0.565D-04 0.539D-03 0.958D-03-0.960D-03
 Coeff-Com: -0.517D-03-0.403D-02 0.361D-02 0.722D-02-0.829D-02-0.103D+00
 Coeff-Com: -0.665D-01 0.219D+00 0.841D-01-0.152D+00-0.299D+00 0.124D+00
 Coeff-Com:  0.120D+01
 Coeff:      0.384D-05-0.719D-04 0.565D-04 0.539D-03 0.958D-03-0.960D-03
 Coeff:     -0.517D-03-0.403D-02 0.361D-02 0.722D-02-0.829D-02-0.103D+00
 Coeff:     -0.665D-01 0.219D+00 0.841D-01-0.152D+00-0.299D+00 0.124D+00
 Coeff:      0.120D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.23D-07 MaxDP=1.44D-05 DE=-3.48D-09 OVMax= 3.50D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.86D-08    CP:  9.70D-01  1.08D+00  1.01D+00  1.03D+00  1.76D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.02D+00
                    CP:  1.54D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.15D+00  1.92D+00  2.25D+00  1.45D+00
 E= -2901.19626487819     Delta-E=       -0.000000001237 Rises=F Damp=F
 DIIS: error= 1.22D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19626487819     IErMin=20 ErrMin= 1.22D-06
 ErrMax= 1.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-10 BMatP= 3.80D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.483D-06 0.387D-04-0.258D-04-0.496D-03-0.113D-02 0.371D-02
 Coeff-Com: -0.106D-02 0.464D-02-0.971D-02 0.362D-02 0.262D-01-0.304D-01
 Coeff-Com: -0.120D+00 0.413D-01 0.120D+00 0.133D+00-0.193D+00-0.338D+00
 Coeff-Com:  0.278D+00 0.108D+01
 Coeff:     -0.483D-06 0.387D-04-0.258D-04-0.496D-03-0.113D-02 0.371D-02
 Coeff:     -0.106D-02 0.464D-02-0.971D-02 0.362D-02 0.262D-01-0.304D-01
 Coeff:     -0.120D+00 0.413D-01 0.120D+00 0.133D+00-0.193D+00-0.338D+00
 Coeff:      0.278D+00 0.108D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=6.56D-08 MaxDP=7.43D-06 DE=-1.24D-09 OVMax= 1.83D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.19626487887     Delta-E=       -0.000000000677 Rises=F Damp=F
 DIIS: error= 1.05D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19626487887     IErMin=20 ErrMin= 1.05D-06
 ErrMax= 1.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-10 BMatP= 2.70D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.614D-04-0.125D-03-0.694D-03-0.847D-03 0.218D-02 0.470D-03
 Coeff-Com:  0.251D-02-0.289D-02-0.999D-02 0.813D-02 0.161D+00 0.132D+00
 Coeff-Com: -0.349D+00-0.157D+00 0.220D+00 0.489D+00-0.134D+00-0.187D+01
 Coeff-Com: -0.207D+00 0.272D+01
 Coeff:      0.614D-04-0.125D-03-0.694D-03-0.847D-03 0.218D-02 0.470D-03
 Coeff:      0.251D-02-0.289D-02-0.999D-02 0.813D-02 0.161D+00 0.132D+00
 Coeff:     -0.349D+00-0.157D+00 0.220D+00 0.489D+00-0.134D+00-0.187D+01
 Coeff:     -0.207D+00 0.272D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.56D-07 MaxDP=1.53D-05 DE=-6.77D-10 OVMax= 5.37D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.56D-07    CP:  1.00D+00
 E= -2901.19626488039     Delta-E=       -0.000000001522 Rises=F Damp=F
 DIIS: error= 5.77D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19626488039     IErMin=20 ErrMin= 5.77D-07
 ErrMax= 5.77D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-11 BMatP= 1.94D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.153D-04 0.112D-04 0.818D-03-0.331D-02 0.485D-02-0.547D-02
 Coeff-Com:  0.573D-02-0.448D-02-0.139D-01 0.387D-01 0.904D-01-0.674D-01
 Coeff-Com: -0.922D-01-0.592D-01 0.165D+00 0.196D+00-0.309D+00-0.743D+00
 Coeff-Com:  0.182D+00 0.161D+01
 Coeff:      0.153D-04 0.112D-04 0.818D-03-0.331D-02 0.485D-02-0.547D-02
 Coeff:      0.573D-02-0.448D-02-0.139D-01 0.387D-01 0.904D-01-0.674D-01
 Coeff:     -0.922D-01-0.592D-01 0.165D+00 0.196D+00-0.309D+00-0.743D+00
 Coeff:      0.182D+00 0.161D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.31D-07 MaxDP=1.32D-05 DE=-1.52D-09 OVMax= 4.69D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.65D-08    CP:  1.00D+00  1.82D+00
 E= -2901.19626488088     Delta-E=       -0.000000000492 Rises=F Damp=F
 DIIS: error= 1.85D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19626488088     IErMin=20 ErrMin= 1.85D-07
 ErrMax= 1.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 7.69D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.194D-03 0.118D-03-0.682D-03 0.273D-02-0.154D-02-0.283D-03
 Coeff-Com:  0.186D-03-0.316D-02-0.250D-01-0.980D-02 0.630D-01 0.132D-01
 Coeff-Com: -0.656D-01-0.798D-01 0.835D-01 0.412D+00-0.158D+00-0.727D+00
 Coeff-Com:  0.508D+00 0.988D+00
 Coeff:     -0.194D-03 0.118D-03-0.682D-03 0.273D-02-0.154D-02-0.283D-03
 Coeff:      0.186D-03-0.316D-02-0.250D-01-0.980D-02 0.630D-01 0.132D-01
 Coeff:     -0.656D-01-0.798D-01 0.835D-01 0.412D+00-0.158D+00-0.727D+00
 Coeff:      0.508D+00 0.988D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.76D-08 MaxDP=5.01D-06 DE=-4.92D-10 OVMax= 1.77D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.18D-08    CP:  1.00D+00  2.11D+00  1.39D+00
 E= -2901.19626488093     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 4.87D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19626488093     IErMin=20 ErrMin= 4.87D-08
 ErrMax= 4.87D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-12 BMatP= 1.63D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-03 0.658D-03-0.877D-03 0.794D-03-0.115D-02 0.176D-02
 Coeff-Com:  0.236D-02-0.186D-01-0.264D-01 0.377D-01 0.267D-01-0.492D-02
 Coeff-Com: -0.624D-01-0.222D-01 0.186D+00 0.126D+00-0.239D+00-0.235D+00
 Coeff-Com:  0.263D+00 0.966D+00
 Coeff:     -0.136D-03 0.658D-03-0.877D-03 0.794D-03-0.115D-02 0.176D-02
 Coeff:      0.236D-02-0.186D-01-0.264D-01 0.377D-01 0.267D-01-0.492D-02
 Coeff:     -0.624D-01-0.222D-01 0.186D+00 0.126D+00-0.239D+00-0.235D+00
 Coeff:      0.263D+00 0.966D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.42D-08 MaxDP=1.36D-06 DE=-5.46D-11 OVMax= 4.85D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.40D-09    CP:  1.00D+00  2.19D+00  1.54D+00  1.22D+00
 E= -2901.19626488103     Delta-E=       -0.000000000097 Rises=F Damp=F
 DIIS: error= 2.52D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19626488103     IErMin=20 ErrMin= 2.52D-08
 ErrMax= 2.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-13 BMatP= 3.06D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.268D-03-0.404D-03 0.103D-03-0.912D-04 0.105D-03 0.794D-03
 Coeff-Com:  0.276D-02-0.241D-03-0.750D-02-0.602D-03 0.102D-01 0.794D-02
 Coeff-Com: -0.142D-01-0.520D-01 0.358D-01 0.981D-01-0.107D+00-0.123D+00
 Coeff-Com:  0.102D+00 0.105D+01
 Coeff:      0.268D-03-0.404D-03 0.103D-03-0.912D-04 0.105D-03 0.794D-03
 Coeff:      0.276D-02-0.241D-03-0.750D-02-0.602D-03 0.102D-01 0.794D-02
 Coeff:     -0.142D-01-0.520D-01 0.358D-01 0.981D-01-0.107D+00-0.123D+00
 Coeff:      0.102D+00 0.105D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.38D-09 MaxDP=3.71D-07 DE=-9.73D-11 OVMax= 7.51D-07

 Error on total polarization charges =  0.01192
 SCF Done:  E(UBHandHLYP) =  -2901.19626488     A.U. after   25 cycles
            NFock= 25  Conv=0.34D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.896952266169D+03 PE=-1.082223648068D+04 EE= 3.039725774754D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar 23 19:44:26 2021, MaxMem=   805306368 cpu:      7452.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 Leave Link  701 at Tue Mar 23 19:44:35 2021, MaxMem=   805306368 cpu:        35.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar 23 19:44:35 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar 23 19:47:02 2021, MaxMem=   805306368 cpu:       587.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.71869946D+00-7.34861754D+00-3.72422971D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000218088    0.000057170   -0.000234126
      2        6           0.000277133    0.000055707    0.000186500
      3        1           0.000051371   -0.000285006    0.000036466
      4        1          -0.000257835    0.000152125   -0.000201854
      5        1           0.000351528    0.000092740   -0.000194875
      6        1          -0.000225244    0.000232112   -0.000331643
      7        6          -0.000549936    0.000238142   -0.000447274
      8        6          -0.000134905   -0.000436982    0.000408506
      9        1          -0.000112783   -0.000171088   -0.000506119
     10        1          -0.000004374   -0.000083046    0.000054669
     11        1          -0.000221990   -0.000442125    0.000319406
     12        1          -0.000094585   -0.000203403    0.000412506
     13       29          -0.000101474   -0.000051424   -0.000479980
     14       17           0.000059243    0.000163809    0.000023352
     15        8           0.000163006    0.000386037    0.000218210
     16        8           0.000229663   -0.000183171   -0.000435679
     17        1           0.000009134   -0.000251267    0.000013757
     18        1          -0.000274421    0.000357122    0.000168755
     19        1          -0.000012551    0.000634560    0.000067848
     20        1           0.000216810   -0.000557795    0.000379996
     21        7          -0.001160617    0.000561669    0.000632363
     22        6          -0.000134768    0.000401507    0.000440478
     23        8          -0.000326448   -0.000978983    0.000068783
     24        8           0.000613651    0.000803165    0.000280151
     25        1           0.000377092   -0.000012470    0.000717925
     26        1           0.000239913   -0.001042301    0.000237773
     27        1          -0.000238587    0.000222341   -0.001242592
     28        1           0.000187186   -0.000047771   -0.000182755
     29        6           0.000783396    0.001481429   -0.000004775
     30        7           0.000070794    0.000336036    0.000246455
     31        8           0.000623904   -0.000438727   -0.000129691
     32        8          -0.000155528   -0.000964196    0.000021558
     33        1          -0.000063861   -0.000118186    0.000093587
     34        1          -0.000022081    0.000010190   -0.000259329
     35        1           0.000056252    0.000082078   -0.000378352
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001481429 RMS     0.000409204
 Leave Link  716 at Tue Mar 23 19:47:02 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003770888 RMS     0.000469308
 Search for a local minimum.
 Step number   7 out of a maximum of  210
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .46931D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    6    7
 DE= -1.26D-04 DEPred=-2.85D-04 R= 4.41D-01
 Trust test= 4.41D-01 RLast= 4.47D-01 DXMaxT set to 1.41D-01
 ITU=  0  0  1  1  0  0  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00006   0.00042   0.00075   0.00096   0.00103
     Eigenvalues ---    0.00115   0.00176   0.00210   0.00248   0.00317
     Eigenvalues ---    0.00379   0.00460   0.00630   0.00892   0.00980
     Eigenvalues ---    0.01155   0.01283   0.01356   0.01459   0.01788
     Eigenvalues ---    0.01991   0.02255   0.02411   0.02737   0.02999
     Eigenvalues ---    0.03070   0.03193   0.03320   0.03860   0.03936
     Eigenvalues ---    0.04271   0.04386   0.04503   0.04638   0.04710
     Eigenvalues ---    0.04739   0.04825   0.04862   0.05096   0.05189
     Eigenvalues ---    0.05348   0.05667   0.05776   0.05921   0.06273
     Eigenvalues ---    0.07422   0.07737   0.09256   0.09478   0.09671
     Eigenvalues ---    0.10786   0.12215   0.12937   0.13226   0.13706
     Eigenvalues ---    0.13781   0.14787   0.15449   0.16245   0.17010
     Eigenvalues ---    0.17311   0.17603   0.17995   0.18800   0.20255
     Eigenvalues ---    0.21400   0.22180   0.24097   0.25331   0.29703
     Eigenvalues ---    0.30317   0.31833   0.32494   0.33382   0.34746
     Eigenvalues ---    0.35242   0.35380   0.35624   0.35835   0.36087
     Eigenvalues ---    0.36440   0.36730   0.37789   0.41175   0.43895
     Eigenvalues ---    0.45541   0.46501   0.47693   0.48007   0.50868
     Eigenvalues ---    0.55497   0.55747   0.56888   0.57056   0.57329
     Eigenvalues ---    0.57735   0.71606   0.80826   0.98386
 Eigenvalue     1 is  -5.95D-05 should be greater than     0.000000 Eigenvector:
                          D59       D60       D54       D52       D56
   1                   -0.30989  -0.29845  -0.27436  -0.27342  -0.27244
                          D50       D57       D77       D58       D79
   1                   -0.26616  -0.16240  -0.15757  -0.15096  -0.14830
 RFO step:  Lambda=-1.47421122D-03 EMin=-5.95188211D-05
 Quartic linear search produced a step of -0.28961.
 Maximum step size (   0.141) exceeded in Quadratic search.
    -- Step size scaled by   0.337
 Iteration  1 RMS(Cart)=  0.07927115 RMS(Int)=  0.00182418
 Iteration  2 RMS(Cart)=  0.00379070 RMS(Int)=  0.00010822
 Iteration  3 RMS(Cart)=  0.00001871 RMS(Int)=  0.00010794
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00010794
 ITry= 1 IFail=0 DXMaxC= 3.03D-01 DCOld= 1.00D+10 DXMaxT= 1.41D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87412   0.00014   0.00000   0.00022   0.00023   2.87434
    R2        2.04533   0.00030  -0.00017   0.00173   0.00156   2.04689
    R3        2.04624  -0.00021  -0.00006   0.00019   0.00014   2.04638
    R4        2.04820   0.00022  -0.00003   0.00067   0.00064   2.04884
    R5        2.05072  -0.00038   0.00006  -0.00111  -0.00106   2.04966
    R6        2.81302   0.00110  -0.00046   0.00172   0.00126   2.81428
    R7        2.86273  -0.00029  -0.00010   0.00143   0.00134   2.86406
    R8        2.87326   0.00112  -0.00028   0.00562   0.00534   2.87859
    R9        2.04858   0.00053  -0.00020   0.00220   0.00201   2.05059
   R10        2.04683  -0.00003  -0.00002  -0.00006  -0.00008   2.04675
   R11        2.04870   0.00057  -0.00032   0.00250   0.00218   2.05088
   R12        2.05381   0.00039  -0.00039   0.00195   0.00155   2.05536
   R13        2.86309   0.00037  -0.00018   0.00061   0.00043   2.86351
   R14        2.77159   0.00096  -0.00057   0.00425   0.00363   2.77522
   R15        4.27805   0.00017  -0.00074  -0.00152  -0.00226   4.27579
   R16        4.39976   0.00064  -0.01231   0.00529  -0.00701   4.39274
   R17        4.33562   0.00027   0.00215   0.03230   0.03445   4.37006
   R18        3.92371  -0.00050   0.00866   0.01040   0.01906   3.94277
   R19        3.85225   0.00041   0.00319   0.00849   0.01167   3.86392
   R20        3.90770   0.00015  -0.00331  -0.01408  -0.01736   3.89034
   R21        1.80241   0.00060  -0.00021   0.00143   0.00122   1.80362
   R22        1.80166   0.00069  -0.00026   0.00167   0.00141   1.80307
   R23        1.80370  -0.00021   0.00009  -0.00039  -0.00030   1.80340
   R24        1.80367  -0.00047   0.00015  -0.00119  -0.00104   1.80263
   R25        1.91514   0.00110  -0.00055   0.00345   0.00290   1.91805
   R26        1.91606   0.00124  -0.00051   0.00311   0.00260   1.91866
   R27        1.93610  -0.00023   0.00005  -0.00031  -0.00026   1.93583
   R28        2.27586  -0.00025  -0.00014  -0.00085  -0.00099   2.27488
   R29        2.45115   0.00154   0.00020   0.00318   0.00338   2.45453
   R30        1.80974   0.00066  -0.00019   0.00118   0.00099   1.81072
   R31        2.30244   0.00002   0.00007   0.00110   0.00120   2.30363
   R32        2.44577   0.00109  -0.00039   0.00144   0.00105   2.44682
   R33        1.90432  -0.00011  -0.00013  -0.00026  -0.00039   1.90392
   R34        1.90851   0.00035  -0.00030   0.00130   0.00101   1.90952
   R35        1.80912   0.00012  -0.00003   0.00055   0.00052   1.80964
    A1        1.91682  -0.00012  -0.00038  -0.00061  -0.00099   1.91583
    A2        1.92802  -0.00025   0.00035   0.00001   0.00036   1.92838
    A3        1.94053   0.00052  -0.00004   0.00215   0.00211   1.94264
    A4        1.87234   0.00017  -0.00001   0.00030   0.00029   1.87263
    A5        1.90736  -0.00012  -0.00025  -0.00020  -0.00045   1.90691
    A6        1.89732  -0.00021   0.00034  -0.00172  -0.00139   1.89594
    A7        1.92844   0.00010  -0.00043   0.00350   0.00307   1.93151
    A8        1.93406   0.00011  -0.00026  -0.00409  -0.00436   1.92970
    A9        1.98069   0.00027  -0.00009   0.00365   0.00356   1.98425
   A10        1.86176  -0.00004  -0.00042  -0.00029  -0.00071   1.86105
   A11        1.88137  -0.00008   0.00063  -0.00497  -0.00434   1.87703
   A12        1.87249  -0.00040   0.00060   0.00190   0.00250   1.87498
   A13        1.94152   0.00022  -0.00020   0.00245   0.00226   1.94378
   A14        1.89885  -0.00002   0.00013  -0.00164  -0.00151   1.89733
   A15        1.95852  -0.00002  -0.00043  -0.00076  -0.00119   1.95734
   A16        1.89736  -0.00006   0.00025   0.00066   0.00091   1.89826
   A17        1.89953  -0.00008  -0.00018   0.00068   0.00050   1.90003
   A18        1.86567  -0.00006   0.00048  -0.00152  -0.00105   1.86462
   A19        1.91452  -0.00010  -0.00041  -0.00313  -0.00358   1.91094
   A20        1.99534   0.00019  -0.00119  -0.00178  -0.00296   1.99238
   A21        1.97650   0.00012  -0.00013  -0.00029  -0.00033   1.97618
   A22        1.81806   0.00001   0.00050   0.00347   0.00402   1.82208
   A23        1.87252   0.00014   0.00061   0.00556   0.00618   1.87870
   A24        1.87661  -0.00038   0.00077  -0.00301  -0.00239   1.87423
   A25        1.65112  -0.00034   0.00018  -0.02488  -0.02476   1.62636
   A26        1.65478   0.00008  -0.00236  -0.01730  -0.01961   1.63517
   A27        1.74299   0.00034  -0.00101  -0.00260  -0.00363   1.73936
   A28        1.71878   0.00021  -0.00026   0.00432   0.00415   1.72293
   A29        1.59827  -0.00033  -0.00643  -0.00435  -0.01067   1.58760
   A30        1.52942   0.00046   0.01595   0.02008   0.03610   1.56552
   A31        1.45656   0.00038   0.00267   0.03120   0.03383   1.49040
   A32        1.54382   0.00006  -0.00504   0.01680   0.01175   1.55557
   A33        1.55923  -0.00020  -0.00355  -0.01937  -0.02305   1.53617
   A34        1.51976  -0.00010  -0.00003   0.01086   0.01083   1.53059
   A35        2.82119  -0.00055   0.00041  -0.00201  -0.00166   2.81953
   A36        1.43668  -0.00063   0.00127  -0.00204  -0.00069   1.43598
   A37        1.38530   0.00008   0.00018   0.00046   0.00043   1.38573
   A38        1.98846  -0.00024   0.00277  -0.02028  -0.01748   1.97098
   A39        2.26937   0.00007  -0.00880   0.03380   0.02501   2.29437
   A40        1.85456   0.00019   0.00042   0.00310   0.00355   1.85811
   A41        1.99713   0.00013  -0.00153  -0.01552  -0.01699   1.98013
   A42        2.15593   0.00006  -0.00407   0.03990   0.03593   2.19186
   A43        1.85772  -0.00010   0.00006  -0.00259  -0.00245   1.85528
   A44        1.93048  -0.00011  -0.00056  -0.00163  -0.00219   1.92829
   A45        1.94329   0.00031   0.00013  -0.00080  -0.00067   1.94262
   A46        1.96477   0.00006   0.00055   0.00131   0.00186   1.96663
   A47        1.87372  -0.00001  -0.00037   0.00060   0.00022   1.87395
   A48        1.88712  -0.00002  -0.00035   0.00148   0.00113   1.88825
   A49        1.86044  -0.00024   0.00058  -0.00089  -0.00030   1.86014
   A50        2.10792  -0.00377   0.00216  -0.00514  -0.00298   2.10495
   A51        2.06827   0.00157  -0.00100   0.00028  -0.00072   2.06755
   A52        2.10696   0.00220  -0.00115   0.00482   0.00367   2.11063
   A53        2.57010   0.00160  -0.00785   0.09491   0.08707   2.65716
   A54        1.99828   0.00052   0.00057  -0.00273  -0.00216   1.99612
   A55        2.10848   0.00038   0.00029   0.00247   0.00265   2.11113
   A56        2.10169  -0.00023   0.00002  -0.00039  -0.00032   2.10137
   A57        2.07211  -0.00015  -0.00030  -0.00178  -0.00204   2.07007
   A58        1.95425   0.00001   0.00156   0.00680   0.00809   1.96234
   A59        1.92247   0.00008   0.00014   0.00329   0.00343   1.92590
   A60        1.92821   0.00003  -0.00032  -0.00192  -0.00220   1.92601
   A61        1.93620   0.00008   0.00125   0.00723   0.00844   1.94464
   A62        1.85514  -0.00020  -0.00279  -0.01588  -0.01855   1.83659
   A63        1.86446  -0.00002  -0.00002  -0.00052  -0.00054   1.86392
   A64        2.00549  -0.00005   0.00204   0.00768   0.00962   2.01512
   A65        1.98030   0.00016  -0.00009   0.00143   0.00135   1.98165
   A66        3.10769   0.00004   0.00285   0.00633   0.00907   3.11676
   A67        3.30590  -0.00026  -0.00218  -0.04218  -0.04437   3.26153
   A68        3.10477   0.00028  -0.00053   0.00421   0.00367   3.10843
   A69        3.17075  -0.00026  -0.01221   0.00483  -0.00712   3.16362
    D1        1.06254  -0.00011   0.00482  -0.00099   0.00383   1.06638
    D2       -0.99720  -0.00020   0.00578  -0.00028   0.00551  -0.99169
    D3       -3.10523   0.00005   0.00526  -0.00229   0.00297  -3.10225
    D4       -0.99930  -0.00009   0.00486  -0.00098   0.00387  -0.99543
    D5       -3.05904  -0.00018   0.00582  -0.00027   0.00554  -3.05349
    D6        1.11612   0.00007   0.00530  -0.00229   0.00301   1.11913
    D7       -3.10741  -0.00001   0.00423  -0.00025   0.00398  -3.10343
    D8        1.11603  -0.00009   0.00519   0.00046   0.00565   1.12168
    D9       -0.99199   0.00016   0.00467  -0.00155   0.00312  -0.98888
   D10        1.17830   0.00006   0.00004  -0.00636  -0.00631   1.17198
   D11       -0.90357  -0.00006   0.00079  -0.00551  -0.00473  -0.90829
   D12       -2.99164  -0.00001  -0.00043  -0.00471  -0.00514  -2.99678
   D13       -0.92162  -0.00010   0.00097  -0.00810  -0.00713  -0.92875
   D14       -3.00348  -0.00022   0.00172  -0.00725  -0.00554  -3.00902
   D15        1.19163  -0.00017   0.00050  -0.00645  -0.00596   1.18567
   D16       -2.93391   0.00020   0.00016  -0.00315  -0.00298  -2.93689
   D17        1.26741   0.00008   0.00091  -0.00230  -0.00140   1.26602
   D18       -0.82066   0.00013  -0.00031  -0.00150  -0.00181  -0.82247
   D19        2.09427  -0.00033   0.00270   0.00304   0.00575   2.10001
   D20       -1.05551  -0.00026   0.00345  -0.00111   0.00236  -1.05315
   D21       -2.04731  -0.00008   0.00255   0.00633   0.00888  -2.03843
   D22        1.08610  -0.00001   0.00330   0.00218   0.00548   1.09159
   D23       -0.04811  -0.00036   0.00266   0.00451   0.00717  -0.04094
   D24        3.08530  -0.00029   0.00342   0.00036   0.00378   3.08908
   D25       -3.07979   0.00005  -0.00151   0.00177   0.00025  -3.07954
   D26       -1.04550   0.00011  -0.00190   0.00289   0.00105  -1.04445
   D27        1.11216  -0.00015  -0.00192  -0.00292  -0.00488   1.10728
   D28        1.11379   0.00000  -0.00178   0.00050  -0.00128   1.11251
   D29       -3.13511   0.00006  -0.00217   0.00162  -0.00049  -3.13560
   D30       -0.97744  -0.00020  -0.00219  -0.00419  -0.00642  -0.98386
   D31       -0.94698   0.00010  -0.00219   0.00389   0.00169  -0.94529
   D32        1.08731   0.00017  -0.00258   0.00501   0.00249   1.08980
   D33       -3.03821  -0.00010  -0.00260  -0.00080  -0.00344  -3.04166
   D34        2.46324  -0.00019  -0.00708  -0.01533  -0.02245   2.44079
   D35       -0.72471   0.00000  -0.00678  -0.00757  -0.01434  -0.73905
   D36       -1.73070  -0.00020  -0.00790  -0.01785  -0.02579  -1.75650
   D37        1.36453  -0.00001  -0.00760  -0.01009  -0.01768   1.34685
   D38        0.25281  -0.00019  -0.00666  -0.01124  -0.01798   0.23483
   D39       -2.93515   0.00000  -0.00636  -0.00348  -0.00987  -2.94502
   D40       -2.64034   0.00016   0.01223   0.03468   0.04687  -2.59347
   D41        1.47953  -0.00001   0.00937   0.01805   0.02742   1.50695
   D42       -0.57622  -0.00006   0.00951   0.01785   0.02733  -0.54889
   D43        1.52777   0.00011   0.01239   0.03495   0.04729   1.57506
   D44       -0.63555  -0.00006   0.00954   0.01832   0.02784  -0.60771
   D45       -2.69130  -0.00011   0.00968   0.01812   0.02775  -2.66355
   D46       -0.41888   0.00020   0.01118   0.02979   0.04092  -0.37795
   D47       -2.58220   0.00003   0.00833   0.01316   0.02147  -2.56072
   D48        1.64525  -0.00001   0.00847   0.01296   0.02138   1.66663
   D49       -0.01791   0.00008  -0.02526   0.00212  -0.02335  -0.04126
   D50       -2.47179  -0.00001  -0.01653  -0.02498  -0.04175  -2.51354
   D51        1.72795   0.00037  -0.02681  -0.00192  -0.02862   1.69933
   D52       -0.72592   0.00029  -0.01808  -0.02902  -0.04702  -0.77295
   D53       -1.73393  -0.00018  -0.02627  -0.00447  -0.03020  -1.76414
   D54        2.09538  -0.00026  -0.01754  -0.03158  -0.04861   2.04677
   D55       -3.12268  -0.00021  -0.02473  -0.00209  -0.02702   3.13349
   D56        0.70663  -0.00029  -0.01600  -0.02919  -0.04542   0.66121
   D57        0.21071   0.00000  -0.02317  -0.00959  -0.03253   0.17817
   D58        2.55512  -0.00009  -0.03648   0.01561  -0.02134   2.53379
   D59       -2.29784   0.00012  -0.00468  -0.03245  -0.03684  -2.33469
   D60        0.04658   0.00003  -0.01798  -0.00725  -0.02565   0.02093
   D61        0.22018  -0.00005   0.00318  -0.00840  -0.00557   0.21461
   D62        2.53027   0.00001  -0.00350   0.01546   0.01195   2.54222
   D63       -1.52118  -0.00039   0.00451  -0.00737  -0.00294  -1.52412
   D64        0.78891  -0.00033  -0.00216   0.01649   0.01457   0.80348
   D65        1.93851   0.00015   0.00266  -0.00570  -0.00282   1.93570
   D66       -2.03458   0.00021  -0.00402   0.01816   0.01470  -2.01988
   D67       -2.95902   0.00024   0.00301  -0.00430  -0.00158  -2.96060
   D68       -0.64893   0.00030  -0.00367   0.01956   0.01594  -0.63300
   D69        1.67495   0.00028   0.02854   0.03847   0.06700   1.74196
   D70        0.01779   0.00067   0.02951   0.06462   0.09413   0.11192
   D71       -2.95687   0.00037   0.02531   0.02383   0.04915  -2.90772
   D72       -1.50441   0.00012  -0.00184   0.01369   0.01184  -1.49256
   D73       -1.43395   0.00027   0.02591   0.03259   0.05852  -1.37544
   D74       -2.74887  -0.00008  -0.01174  -0.03341  -0.04525  -2.79412
   D75       -0.59326   0.00009  -0.00947  -0.01886  -0.02839  -0.62165
   D76        1.42725   0.00000  -0.01045  -0.02478  -0.03530   1.39195
   D77       -1.10298  -0.00035  -0.00919  -0.05576  -0.06494  -1.16792
   D78        1.05263  -0.00018  -0.00693  -0.04121  -0.04808   1.00455
   D79        3.07314  -0.00027  -0.00791  -0.04714  -0.05499   3.01815
   D80        1.88033  -0.00012  -0.00883  -0.01304  -0.02191   1.85842
   D81       -2.24724   0.00005  -0.00656   0.00151  -0.00505  -2.25229
   D82       -0.22673  -0.00004  -0.00754  -0.00441  -0.01196  -0.23869
   D83        0.43034   0.00008   0.01855  -0.00868   0.00981   0.44015
   D84        2.58595   0.00025   0.02081   0.00587   0.02667   2.61262
   D85       -1.67673   0.00016   0.01984  -0.00006   0.01976  -1.65696
   D86        0.35930  -0.00006  -0.00946  -0.02772  -0.03723   0.32207
   D87        2.51491   0.00011  -0.00719  -0.01317  -0.02037   2.49454
   D88       -1.74777   0.00002  -0.00817  -0.01909  -0.02728  -1.77505
   D89        1.32129   0.00036   0.02181   0.03777   0.05955   1.38084
   D90       -1.79726   0.00015   0.00963   0.04484   0.05453  -1.74273
   D91        2.93549   0.00005   0.01478   0.02923   0.04410   2.97958
   D92       -0.22867  -0.00004   0.00602   0.02305   0.02902  -0.19965
   D93        1.86204   0.00000  -0.03258  -0.01510  -0.04768   1.81436
   D94       -1.27119  -0.00008  -0.03335  -0.01084  -0.04418  -1.31537
   D95        0.01598  -0.00034   0.00206  -0.02070  -0.01864  -0.00267
   D96       -3.13380  -0.00029   0.00282  -0.02490  -0.02208   3.12731
   D97        0.04411   0.00009  -0.00097  -0.01259  -0.01353   0.03057
   D98       -3.05190  -0.00009  -0.00128  -0.02025  -0.02155  -3.07344
   D99        0.05104  -0.00015  -0.00003  -0.00722  -0.00725   0.04378
   D100      -3.13596   0.00005   0.00029   0.00050   0.00079  -3.13517
         Item               Value     Threshold  Converged?
 Maximum Force            0.003771     0.000450     NO 
 RMS     Force            0.000469     0.000300     NO 
 Maximum Displacement     0.302897     0.001800     NO 
 RMS     Displacement     0.080981     0.001200     NO 
 Predicted change in Energy=-4.745294D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar 23 19:47:02 2021, MaxMem=   805306368 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.563553   -1.383817   -0.418846
      2          6           0        3.193719   -1.297559    0.236646
      3          1           0        4.885721   -2.417157   -0.459719
      4          1           0        5.297320   -0.840646    0.163579
      5          1           0        4.546351   -0.974639   -1.422721
      6          1           0        3.231335   -1.674136    1.253112
      7          6           0       -4.167356   -1.314285   -0.215437
      8          6           0       -2.882365   -0.764427    0.390248
      9          1           0       -4.050654   -1.514781   -1.275476
     10          1           0       -4.954506   -0.582023   -0.083979
     11          1           0       -4.496968   -2.222309    0.279210
     12          1           0       -3.013185   -0.634136    1.462112
     13         29           0       -0.457842    0.785034   -0.201563
     14         17           0       -0.394086    3.040690   -0.367495
     15          8           0       -0.440164    0.826008    2.122548
     16          8           0       -0.534041    0.469530   -2.491210
     17          1           0       -0.337937    1.259044   -2.990145
     18          1           0       -0.131806   -0.253757   -2.965565
     19          1           0       -0.375935    1.709294    2.478395
     20          1           0       -0.031961    0.246762    2.761482
     21          7           0        2.209617   -2.142733   -0.494858
     22          6           0        2.632171    0.109119    0.291016
     23          8           0        1.587019    0.372935   -0.244917
     24          8           0        3.297874    1.016764    0.939182
     25          1           0        4.109699    0.701669    1.338917
     26          1           0        2.441344   -3.125746   -0.393931
     27          1           0        2.208644   -1.931978   -1.488052
     28          1           0        1.249262   -2.005181   -0.165937
     29          6           0       -1.691435   -1.693101    0.266159
     30          7           0       -2.486817    0.533798   -0.170906
     31          8           0       -0.583329   -1.259827    0.000812
     32          8           0       -1.825201   -2.962652    0.482607
     33          1           0       -2.725227   -3.224464    0.678686
     34          1           0       -2.942916    1.283186    0.324546
     35          1           0       -2.777409    0.602620   -1.136244
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.521037   0.000000
     3  H    1.083168   2.145063   0.000000
     4  H    1.082898   2.153891   1.744506   0.000000
     5  H    1.084200   2.165038   1.767315   1.760187   0.000000
     6  H    2.157436   1.084633   2.494567   2.479935   3.062457
     7  C    8.733556   7.374964   9.123279   9.484097   8.803499
     8  C    7.515316   6.101363   7.987310   8.183181   7.649632
     9  H    8.657686   7.403691   9.018788   9.482086   8.615215
    10  H    9.557639   8.185864  10.016934  10.258075   9.602743
    11  H    9.125973   7.746201   9.413757   9.891938   9.286273
    12  H    7.842639   6.361412   8.322579   8.413877   8.098444
    13  Cu   5.474079   4.226478   6.234929   5.991499   5.443310
    14  Cl   6.645080   5.661955   7.594272   6.909336   6.453239
    15  O    6.031517   4.612079   6.749168   6.287608   6.377820
    16  O    5.806467   4.945705   6.467901   6.539820   5.388662
    17  H    6.133588   5.424112   6.870525   6.790493   5.594857
    18  H    5.459782   4.733159   6.011251   6.293758   4.978473
    19  H    6.508447   5.177745   7.303776   6.636746   6.830162
    20  H    5.821686   4.377755   6.454162   6.027669   6.321418
    21  N    2.474418   1.489253   2.690367   3.415096   2.772309
    22  C    2.542243   1.515597   3.467587   2.832193   2.788461
    23  O    3.460663   2.367264   4.325759   3.925046   3.458443
    24  O    3.034629   2.420846   4.033609   2.837132   3.332112
    25  H    2.764953   2.459865   3.682985   2.273895   3.259957
    26  H    2.745670   2.075081   2.545860   3.699878   3.180680
    27  H    2.643724   2.085052   2.908540   3.668625   2.526982
    28  H    3.381506   2.108013   3.671494   4.225104   3.675911
    29  C    6.299981   4.901229   6.656586   7.041299   6.502190
    30  N    7.310707   5.982345   7.946437   7.911622   7.301224
    31  O    5.165451   3.784591   5.609100   5.897816   5.331172
    32  O    6.642403   5.293637   6.798678   7.438750   6.941120
    33  H    7.597294   6.240375   7.737845   8.385057   7.896422
    34  H    8.000789   6.657798   8.694549   8.511056   8.014976
    35  H    7.638738   6.414817   8.264400   8.305048   7.497152
                    6          7          8          9         10
     6  H    0.000000
     7  C    7.551607   0.000000
     8  C    6.240949   1.523286   0.000000
     9  H    7.710157   1.085127   2.168540   0.000000
    10  H    8.365914   1.083094   2.133525   1.762569   0.000000
    11  H    7.808690   1.085278   2.178231   1.765458   1.741202
    12  H    6.333981   2.146831   1.087649   3.057165   2.482305
    13  Cu   4.666222   4.262374   2.937581   4.398947   4.701346
    14  Cl   6.164384   5.764242   4.609189   5.911618   5.831111
    15  O    4.526206   4.892749   3.390383   5.482837   5.218295
    16  O    5.726544   4.643503   3.916641   4.216879   5.142085
    17  H    6.272836   5.383816   4.689948   4.941504   5.757433
    18  H    5.579017   4.997358   4.368963   4.450163   5.627586
    19  H    5.095225   5.547399   4.094124   6.163584   5.725313
    20  H    4.076044   5.329203   3.843183   5.962378   5.745866
    21  N    2.078194   6.436629   5.348965   6.339928   7.343657
    22  C    2.112965   6.965353   5.584178   7.053446   7.627317
    23  O    3.022973   5.996700   4.655365   6.033977   6.612820
    24  O    2.709967   7.905479   6.455178   8.081726   8.467866
    25  H    2.534430   8.659661   7.206829   8.850936   9.264573
    26  H    2.333239   6.854792   5.876448   6.746731   7.827209
    27  H    2.937066   6.531040   5.550637   6.276787   7.423242
    28  H    2.460063   5.460727   4.349615   5.436973   6.365440
    29  C    5.020767   2.550613   1.515305   2.823890   3.464784
    30  N    6.292858   2.498320   1.468585   2.803985   2.709631
    31  O    4.036282   3.590959   2.383831   3.703547   4.424229
    32  O    5.274705   2.947893   2.440967   3.184310   3.972526
    33  H    6.181757   2.554991   2.481868   2.915222   3.540316
    34  H    6.908645   2.921933   2.049562   3.408192   2.773516
    35  H    6.855483   2.540543   2.051831   2.474656   2.692655
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.474502   0.000000
    13  Cu   5.058635   3.363278   0.000000
    14  Cl   6.704552   4.869444   2.262649   0.000000
    15  O    5.398869   3.031277   2.324539   3.332754   0.000000
    16  O    5.534077   4.795100   2.312538   3.337755   4.628461
    17  H    6.332933   5.528442   2.831122   3.171073   5.132017
    18  H    5.784323   5.296352   2.970705   4.203823   5.210553
    19  H    6.105475   3.671456   2.836044   3.141979   0.954436
    20  H    5.673999   3.369279   3.041504   4.210423   0.954144
    21  N    6.751577   5.777825   3.971546   5.802014   4.762938
    22  C    7.500687   5.813255   3.201199   4.264502   3.647969
    23  O    6.635125   5.008993   2.086423   3.325164   3.149544
    24  O    8.466800   6.544341   3.931971   4.408430   3.925515
    25  H    9.151357   7.248106   4.821044   5.354152   4.618527
    26  H    7.029188   6.277333   4.872010   6.787141   5.500192
    27  H    6.940659   6.136397   4.018377   5.723397   5.259192
    28  H    5.767534   4.764322   3.271203   5.310558   4.013347
    29  C    2.855039   2.073339   2.807431   4.949081   3.370129
    30  N    3.440848   2.075543   2.044700   3.271494   3.087735
    31  O    4.039857   2.903634   2.058679   4.320406   2.978753
    32  O    2.779895   2.791545   4.047581   6.229838   4.354501
    33  H    2.074358   2.721484   4.689557   6.766156   4.869556
    34  H    3.834791   2.230497   2.588541   3.172424   3.115380
    35  H    3.597306   2.887318   2.507448   3.495052   4.016509
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954319   0.000000
    18  H    0.953913   1.526977   0.000000
    19  H    5.124352   5.487176   5.792225   0.000000
    20  H    5.281333   5.848038   5.749743   1.528874   0.000000
    21  N    4.282172   4.928344   3.892927   5.510302   4.619320
    22  C    4.230317   4.572733   4.286790   4.048937   3.635897
    23  O    3.090964   3.467985   3.278571   3.613235   3.416935
    24  O    5.172101   5.358865   5.350138   4.042975   3.873175
    25  H    6.023959   6.231606   6.118151   4.736521   4.402725
    26  H    5.116396   5.804404   4.634946   6.290066   5.239053
    27  H    3.780991   4.350170   3.236847   5.972572   5.275013
    28  H    3.835526   4.598968   3.579490   4.840567   3.909292
    29  C    3.690477   4.598981   3.866289   4.266242   3.569812
    30  N    3.033360   3.618256   3.738507   3.585584   3.835050
    31  O    3.033691   3.918004   3.164718   3.872611   3.192979
    32  O    4.721288   5.665216   4.700595   5.283051   4.325427
    33  H    5.338083   6.265885   5.369497   5.753269   4.862215
    34  H    3.793837   4.215884   4.592316   3.377873   3.935288
    35  H    2.624185   3.133507   3.328515   4.478551   4.780835
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.422187   0.000000
    23  O    2.603591   1.203813   0.000000
    24  O    3.636371   1.298884   2.177988   0.000000
    25  H    3.881194   1.905860   2.996750   0.958193   0.000000
    26  H    1.014987   3.312086   3.604559   4.435225   4.520539
    27  H    1.015309   2.740535   2.691547   3.971519   4.306026
    28  H    1.024398   2.567394   2.403280   3.814479   4.215890
    29  C    3.999940   4.684248   3.908703   5.717476   6.367016
    30  N    5.415280   5.157302   4.077682   5.910008   6.769178
    31  O    2.970818   3.506803   2.727032   4.596427   5.259516
    32  O    4.231721   5.416701   4.826870   6.503085   7.027344
    33  H    5.186524   6.321770   5.691202   7.371134   7.909908
    34  H    6.241550   5.697469   4.655444   6.276641   7.148881
    35  H    5.728767   5.616420   4.460432   6.433349   7.319050
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.635950   0.000000
    28  H    1.651880   1.635164   0.000000
    29  C    4.423579   4.283099   2.988611   0.000000
    30  N    6.142375   5.464639   4.517158   2.404732   0.000000
    31  O    3.575769   3.234751   1.985383   1.219030   2.621039
    32  O    4.358707   4.606267   3.284765   1.294799   3.618007
    33  H    5.277661   5.541513   4.242240   1.893140   3.860463
    34  H    6.996081   6.337300   5.350541   3.229226   1.007513
    35  H    6.456557   5.604345   4.894507   2.901105   1.010474
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.161941   0.000000
    33  H    2.984466   0.957621   0.000000
    34  H    3.484161   4.393338   4.526777   0.000000
    35  H    3.094446   4.029707   4.235949   1.620022   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.27D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.575295   -1.239330    0.490265
      2          6           0       -3.213694   -1.215632   -0.187258
      3          1           0       -4.920867   -2.261743    0.582486
      4          1           0       -5.304735   -0.705527   -0.106090
      5          1           0       -4.533651   -0.785818    1.474176
      6          1           0       -3.275170   -1.636663   -1.184947
      7          6           0        4.150879   -1.388636    0.163774
      8          6           0        2.870237   -0.835972   -0.448533
      9          1           0        4.045264   -1.538254    1.233335
     10          1           0        4.952879   -0.682154   -0.011646
     11          1           0        4.451818   -2.325697   -0.293586
     12          1           0        2.988149   -0.757339   -1.526908
     13         29           0        0.491610    0.796356    0.105561
     14         17           0        0.483022    3.058080    0.169675
     15          8           0        0.440418    0.732869   -2.217547
     16          8           0        0.594377    0.582713    2.405915
     17          1           0        0.424189    1.398407    2.871106
     18          1           0        0.182440   -0.108578    2.918140
     19          1           0        0.391565    1.600493   -2.612250
     20          1           0        0.009365    0.135359   -2.823819
     21          7           0       -2.238857   -2.050329    0.568287
     22          6           0       -2.620314    0.173277   -0.313222
     23          8           0       -1.561450    0.435835    0.195734
     24          8           0       -3.274178    1.066479   -0.992743
     25          1           0       -4.098982    0.753252   -1.366536
     26          1           0       -2.494952   -3.031047    0.515335
     27          1           0       -2.218229   -1.795073    1.550769
     28          1           0       -1.280536   -1.950845    0.220270
     29          6           0        1.659913   -1.729249   -0.265991
     30          7           0        2.513485    0.495363    0.058434
     31          8           0        0.566287   -1.257974   -0.005384
     32          8           0        1.760766   -3.010116   -0.426341
     33          1           0        2.651424   -3.302034   -0.622686
     34          1           0        2.979563    1.210476   -0.476792
     35          1           0        2.819894    0.600662    1.015556
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4858976      0.2952519      0.2245932
 Leave Link  202 at Tue Mar 23 19:47:02 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1978.9386315306 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      34 ( 97.14%)
 GePol: Number of points                             =    2673
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.51D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     191
 GePol: Fraction of low-weight points (<1% of avg)   =       7.15%
 GePol: Cavity surface area                          =    351.800 Ang**2
 GePol: Cavity volume                                =    366.307 Ang**3
 Leave Link  301 at Tue Mar 23 19:47:02 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  7.90D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   538   538   538   538   538 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar 23 19:47:03 2021, MaxMem=   805306368 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar 23 19:47:03 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/jdb488/Gau-12300.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999930   -0.011687   -0.000881   -0.001428 Ang=  -1.35 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.78028145827    
 Leave Link  401 at Tue Mar 23 19:47:15 2021, MaxMem=   805306368 cpu:        45.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21434787.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.11D-15 for   2672.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.07D-15 for   1491   1247.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.11D-15 for   2672.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.95D-12 for   1952   1937.
 E= -2901.17576761981    
 DIIS: error= 2.57D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.17576761981     IErMin= 1 ErrMin= 2.57D-03
 ErrMax= 2.57D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-02 BMatP= 5.47D-02
 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.57D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.432 Goal=   None    Shift=    0.000
 Gap=     0.431 Goal=   None    Shift=    0.000
 GapD=    0.431 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.24D-03 MaxDP=1.34D-01              OVMax= 1.87D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.24D-03    CP:  9.94D-01
 E= -2901.19559312500     Delta-E=       -0.019825505187 Rises=F Damp=F
 DIIS: error= 4.89D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.19559312500     IErMin= 2 ErrMin= 4.89D-04
 ErrMax= 4.89D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-03 BMatP= 5.47D-02
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.89D-03
 Coeff-Com: -0.124D+00 0.112D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.123D+00 0.112D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.72D-04 MaxDP=2.98D-02 DE=-1.98D-02 OVMax= 5.43D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.33D-04    CP:  9.89D-01  1.06D+00
 E= -2901.19624523435     Delta-E=       -0.000652109351 Rises=F Damp=F
 DIIS: error= 3.48D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.19624523435     IErMin= 3 ErrMin= 3.48D-04
 ErrMax= 3.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-04 BMatP= 1.45D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.48D-03
 Coeff-Com: -0.611D-01 0.461D+00 0.600D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.609D-01 0.460D+00 0.601D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.33D-05 MaxDP=3.57D-03 DE=-6.52D-04 OVMax= 2.65D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.10D-05    CP:  9.89D-01  1.06D+00  9.35D-01
 E= -2901.19632267344     Delta-E=       -0.000077439093 Rises=F Damp=F
 DIIS: error= 1.90D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.19632267344     IErMin= 4 ErrMin= 1.90D-04
 ErrMax= 1.90D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-05 BMatP= 4.63D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03
 Coeff-Com:  0.253D-02-0.645D-01 0.269D+00 0.793D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.252D-02-0.644D-01 0.269D+00 0.793D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.58D-05 MaxDP=1.86D-03 DE=-7.74D-05 OVMax= 1.43D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.09D-05    CP:  9.89D-01  1.06D+00  1.00D+00  9.48D-01
 E= -2901.19634375584     Delta-E=       -0.000021082395 Rises=F Damp=F
 DIIS: error= 1.89D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.19634375584     IErMin= 5 ErrMin= 1.89D-04
 ErrMax= 1.89D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.99D-06 BMatP= 8.17D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03
 Coeff-Com:  0.390D-02-0.509D-01 0.899D-01 0.345D+00 0.612D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.389D-02-0.508D-01 0.897D-01 0.344D+00 0.613D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.24D-06 MaxDP=8.79D-04 DE=-2.11D-05 OVMax= 8.68D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.72D-06    CP:  9.89D-01  1.06D+00  1.01D+00  9.65D-01  1.03D+00
 E= -2901.19634832305     Delta-E=       -0.000004567216 Rises=F Damp=F
 DIIS: error= 1.71D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.19634832305     IErMin= 6 ErrMin= 1.71D-04
 ErrMax= 1.71D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-06 BMatP= 8.99D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03
 Coeff-Com:  0.110D-02-0.529D-02-0.365D-01-0.775D-01 0.253D+00 0.865D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.110D-02-0.528D-02-0.364D-01-0.773D-01 0.253D+00 0.865D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.63D-06 MaxDP=3.61D-04 DE=-4.57D-06 OVMax= 1.31D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.66D-06    CP:  9.89D-01  1.06D+00  1.01D+00  9.94D-01  1.16D+00
                    CP:  1.34D+00
 E= -2901.19635356262     Delta-E=       -0.000005239564 Rises=F Damp=F
 DIIS: error= 1.57D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.19635356262     IErMin= 7 ErrMin= 1.57D-04
 ErrMax= 1.57D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-06 BMatP= 3.99D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03
 Coeff-Com: -0.123D-02 0.192D-01-0.467D-01-0.160D+00-0.145D+00 0.246D+00
 Coeff-Com:  0.109D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.123D-02 0.192D-01-0.466D-01-0.160D+00-0.145D+00 0.246D+00
 Coeff:      0.109D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.27D-06 MaxDP=4.71D-04 DE=-5.24D-06 OVMax= 1.72D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.98D-06    CP:  9.89D-01  1.06D+00  1.01D+00  1.00D+00  1.33D+00
                    CP:  1.62D+00  2.13D+00
 E= -2901.19635949513     Delta-E=       -0.000005932515 Rises=F Damp=F
 DIIS: error= 1.35D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.19635949513     IErMin= 8 ErrMin= 1.35D-04
 ErrMax= 1.35D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-06 BMatP= 2.69D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03
 Coeff-Com: -0.212D-02 0.197D-01 0.917D-02-0.198D-01-0.366D+00-0.807D+00
 Coeff-Com:  0.735D+00 0.143D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.212D-02 0.197D-01 0.916D-02-0.198D-01-0.365D+00-0.806D+00
 Coeff:      0.734D+00 0.143D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.98D-06 MaxDP=8.96D-04 DE=-5.93D-06 OVMax= 3.31D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.92D-06    CP:  9.89D-01  1.06D+00  1.01D+00  1.03D+00  1.52D+00
                    CP:  2.34D+00  3.00D+00  2.70D+00
 E= -2901.19636862388     Delta-E=       -0.000009128753 Rises=F Damp=F
 DIIS: error= 9.61D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.19636862388     IErMin= 9 ErrMin= 9.61D-05
 ErrMax= 9.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 2.15D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.724D-03-0.171D-01 0.592D-01 0.194D+00 0.344D-01-0.634D+00
 Coeff-Com: -0.121D+01 0.591D+00 0.199D+01
 Coeff:      0.724D-03-0.171D-01 0.592D-01 0.194D+00 0.344D-01-0.634D+00
 Coeff:     -0.121D+01 0.591D+00 0.199D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.47D-05 MaxDP=1.65D-03 DE=-9.13D-06 OVMax= 6.28D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.43D-06    CP:  9.89D-01  1.06D+00  1.01D+00  1.07D+00  1.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19637798161     Delta-E=       -0.000009357726 Rises=F Damp=F
 DIIS: error= 2.18D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.19637798161     IErMin=10 ErrMin= 2.18D-05
 ErrMax= 2.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-07 BMatP= 1.15D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.943D-03-0.139D-01 0.244D-01 0.939D-01 0.124D+00-0.651D-01
 Coeff-Com: -0.754D+00-0.162D+00 0.924D+00 0.828D+00
 Coeff:      0.943D-03-0.139D-01 0.244D-01 0.939D-01 0.124D+00-0.651D-01
 Coeff:     -0.754D+00-0.162D+00 0.924D+00 0.828D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.82D-06 MaxDP=5.14D-04 DE=-9.36D-06 OVMax= 2.00D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.76D-06    CP:  9.89D-01  1.06D+00  1.01D+00  1.08D+00  1.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.45D+00
 E= -2901.19637897558     Delta-E=       -0.000000993966 Rises=F Damp=F
 DIIS: error= 1.77D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.19637897558     IErMin=11 ErrMin= 1.77D-05
 ErrMax= 1.77D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-08 BMatP= 2.75D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.515D-04 0.171D-02-0.676D-02-0.234D-01 0.431D-02 0.723D-01
 Coeff-Com:  0.167D+00-0.117D+00-0.230D+00 0.870D-02 0.112D+01
 Coeff:     -0.515D-04 0.171D-02-0.676D-02-0.234D-01 0.431D-02 0.723D-01
 Coeff:      0.167D+00-0.117D+00-0.230D+00 0.870D-02 0.112D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.23D-06 MaxDP=1.28D-04 DE=-9.94D-07 OVMax= 3.64D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.99D-07    CP:  9.89D-01  1.06D+00  1.01D+00  1.09D+00  1.89D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
                    CP:  1.27D+00
 E= -2901.19637913382     Delta-E=       -0.000000158242 Rises=F Damp=F
 DIIS: error= 1.61D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.19637913382     IErMin=12 ErrMin= 1.61D-05
 ErrMax= 1.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-08 BMatP= 6.31D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.181D-03 0.269D-02-0.469D-02-0.187D-01-0.174D-01 0.445D-02
 Coeff-Com:  0.156D+00 0.975D-02-0.169D+00-0.156D+00 0.886D-01 0.111D+01
 Coeff:     -0.181D-03 0.269D-02-0.469D-02-0.187D-01-0.174D-01 0.445D-02
 Coeff:      0.156D+00 0.975D-02-0.169D+00-0.156D+00 0.886D-01 0.111D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.92D-07 MaxDP=9.48D-05 DE=-1.58D-07 OVMax= 2.43D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.22D-07    CP:  9.89D-01  1.06D+00  1.01D+00  1.09D+00  1.89D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.40D+00  1.69D+00
 E= -2901.19637923833     Delta-E=       -0.000000104508 Rises=F Damp=F
 DIIS: error= 1.49D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.19637923833     IErMin=13 ErrMin= 1.49D-05
 ErrMax= 1.49D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-08 BMatP= 4.51D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-04-0.717D-03 0.325D-02 0.111D-01-0.836D-03-0.409D-01
 Coeff-Com: -0.830D-01 0.640D-01 0.117D+00-0.154D-01-0.623D+00 0.830D-01
 Coeff-Com:  0.148D+01
 Coeff:      0.110D-04-0.717D-03 0.325D-02 0.111D-01-0.836D-03-0.409D-01
 Coeff:     -0.830D-01 0.640D-01 0.117D+00-0.154D-01-0.623D+00 0.830D-01
 Coeff:      0.148D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=9.52D-07 MaxDP=1.38D-04 DE=-1.05D-07 OVMax= 3.37D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.61D-07    CP:  9.89D-01  1.06D+00  1.01D+00  1.09D+00  1.90D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.55D+00  2.68D+00  2.51D+00
 E= -2901.19637937804     Delta-E=       -0.000000139717 Rises=F Damp=F
 DIIS: error= 1.30D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.19637937804     IErMin=14 ErrMin= 1.30D-05
 ErrMax= 1.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 3.74D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.191D-03-0.301D-02 0.531D-02 0.224D-01 0.122D-01 0.256D-02
 Coeff-Com: -0.208D+00 0.318D-01 0.192D+00 0.183D+00-0.276D+00-0.195D+01
 Coeff-Com:  0.669D+00 0.232D+01
 Coeff:      0.191D-03-0.301D-02 0.531D-02 0.224D-01 0.122D-01 0.256D-02
 Coeff:     -0.208D+00 0.318D-01 0.192D+00 0.183D+00-0.276D+00-0.195D+01
 Coeff:      0.669D+00 0.232D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.46D-06 MaxDP=3.66D-04 DE=-1.40D-07 OVMax= 8.86D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.87D-06    CP:  9.89D-01  1.06D+00  1.01D+00  1.09D+00  1.92D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
                    CP:  1.86D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19637965728     Delta-E=       -0.000000279240 Rises=F Damp=F
 DIIS: error= 7.94D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.19637965728     IErMin=15 ErrMin= 7.94D-06
 ErrMax= 7.94D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 2.94D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.508D-04-0.497D-03-0.297D-03 0.855D-03 0.174D-02 0.306D-01
 Coeff-Com: -0.197D-01-0.192D-01-0.183D-01 0.701D-01 0.283D+00-0.101D+01
 Coeff-Com: -0.642D+00 0.111D+01 0.121D+01
 Coeff:      0.508D-04-0.497D-03-0.297D-03 0.855D-03 0.174D-02 0.306D-01
 Coeff:     -0.197D-01-0.192D-01-0.183D-01 0.701D-01 0.283D+00-0.101D+01
 Coeff:     -0.642D+00 0.111D+01 0.121D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.01D-06 MaxDP=3.01D-04 DE=-2.79D-07 OVMax= 7.24D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.66D-07    CP:  9.89D-01  1.06D+00  1.01D+00  1.10D+00  1.92D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.74D+00
                    CP:  2.09D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
 E= -2901.19637978694     Delta-E=       -0.000000129658 Rises=F Damp=F
 DIIS: error= 3.90D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.19637978694     IErMin=16 ErrMin= 3.90D-06
 ErrMax= 3.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-09 BMatP= 1.41D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.607D-04 0.108D-02-0.233D-02-0.888D-02-0.422D-02 0.897D-02
 Coeff-Com:  0.822D-01-0.232D-01-0.876D-01-0.485D-01 0.255D+00 0.464D+00
 Coeff-Com: -0.615D+00-0.642D+00 0.583D+00 0.104D+01
 Coeff:     -0.607D-04 0.108D-02-0.233D-02-0.888D-02-0.422D-02 0.897D-02
 Coeff:      0.822D-01-0.232D-01-0.876D-01-0.485D-01 0.255D+00 0.464D+00
 Coeff:     -0.615D+00-0.642D+00 0.583D+00 0.104D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.19D-06 MaxDP=1.79D-04 DE=-1.30D-07 OVMax= 4.30D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.83D-07    CP:  9.89D-01  1.06D+00  1.01D+00  1.10D+00  1.93D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  2.20D+00  3.00D+00  3.00D+00  3.00D+00  2.47D+00
                    CP:  1.57D+00
 E= -2901.19637982281     Delta-E=       -0.000000035865 Rises=F Damp=F
 DIIS: error= 1.59D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.19637982281     IErMin=17 ErrMin= 1.59D-06
 ErrMax= 1.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 5.58D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-04 0.135D-03-0.119D-03-0.492D-03-0.527D-03-0.465D-02
 Coeff-Com:  0.463D-02 0.534D-02-0.309D-02-0.168D-01-0.258D-01 0.358D+00
 Coeff-Com:  0.566D-01-0.426D+00-0.246D+00 0.195D+00 0.110D+01
 Coeff:     -0.115D-04 0.135D-03-0.119D-03-0.492D-03-0.527D-03-0.465D-02
 Coeff:      0.463D-02 0.534D-02-0.309D-02-0.168D-01-0.258D-01 0.358D+00
 Coeff:      0.566D-01-0.426D+00-0.246D+00 0.195D+00 0.110D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.04D-07 MaxDP=5.81D-05 DE=-3.59D-08 OVMax= 1.40D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.94D-08    CP:  9.89D-01  1.06D+00  1.01D+00  1.10D+00  1.93D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.79D+00
                    CP:  2.24D+00  3.00D+00  3.00D+00  3.00D+00  2.64D+00
                    CP:  1.83D+00  1.59D+00
 E= -2901.19637982884     Delta-E=       -0.000000006034 Rises=F Damp=F
 DIIS: error= 1.60D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.19637982884     IErMin=17 ErrMin= 1.59D-06
 ErrMax= 1.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-10 BMatP= 1.73D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.786D-05-0.177D-03 0.437D-03 0.180D-02-0.346D-03-0.148D-02
 Coeff-Com: -0.204D-01 0.128D-01 0.153D-01 0.584D-02-0.768D-01-0.287D-01
 Coeff-Com:  0.202D+00 0.792D-01-0.263D+00-0.288D+00 0.282D+00 0.108D+01
 Coeff:      0.786D-05-0.177D-03 0.437D-03 0.180D-02-0.346D-03-0.148D-02
 Coeff:     -0.204D-01 0.128D-01 0.153D-01 0.584D-02-0.768D-01-0.287D-01
 Coeff:      0.202D+00 0.792D-01-0.263D+00-0.288D+00 0.282D+00 0.108D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.81D-07 MaxDP=2.22D-05 DE=-6.03D-09 OVMax= 5.49D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.26D-08    CP:  9.89D-01  1.06D+00  1.01D+00  1.10D+00  1.93D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.79D+00
                    CP:  2.25D+00  3.00D+00  3.00D+00  3.00D+00  2.70D+00
                    CP:  1.94D+00  1.99D+00  1.65D+00
 E= -2901.19637983093     Delta-E=       -0.000000002091 Rises=F Damp=F
 DIIS: error= 1.45D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.19637983093     IErMin=19 ErrMin= 1.45D-06
 ErrMax= 1.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-10 BMatP= 8.37D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.455D-05-0.734D-04 0.180D-03 0.540D-03 0.342D-03-0.170D-03
 Coeff-Com: -0.334D-02-0.567D-03 0.554D-02 0.500D-02-0.169D-01-0.158D+00
 Coeff-Com:  0.362D-01 0.199D+00 0.435D-01-0.145D+00-0.411D+00 0.241D+00
 Coeff-Com:  0.120D+01
 Coeff:      0.455D-05-0.734D-04 0.180D-03 0.540D-03 0.342D-03-0.170D-03
 Coeff:     -0.334D-02-0.567D-03 0.554D-02 0.500D-02-0.169D-01-0.158D+00
 Coeff:      0.362D-01 0.199D+00 0.435D-01-0.145D+00-0.411D+00 0.241D+00
 Coeff:      0.120D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.16D-07 MaxDP=1.21D-05 DE=-2.09D-09 OVMax= 3.07D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.90D-08    CP:  9.89D-01  1.06D+00  1.01D+00  1.10D+00  1.93D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.79D+00
                    CP:  2.25D+00  3.00D+00  3.00D+00  3.00D+00  2.73D+00
                    CP:  2.00D+00  2.26D+00  2.14D+00  1.84D+00
 E= -2901.19637983234     Delta-E=       -0.000000001408 Rises=F Damp=F
 DIIS: error= 1.26D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19637983234     IErMin=20 ErrMin= 1.26D-06
 ErrMax= 1.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-10 BMatP= 4.81D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.126D-05 0.414D-04-0.849D-04-0.562D-03 0.101D-02-0.175D-02
 Coeff-Com:  0.920D-02-0.765D-02-0.192D-02-0.307D-02 0.259D-01 0.277D-01
 Coeff-Com: -0.806D-01-0.568D-01 0.105D+00 0.145D+00-0.577D-01-0.517D+00
 Coeff-Com: -0.216D+00 0.163D+01
 Coeff:     -0.126D-05 0.414D-04-0.849D-04-0.562D-03 0.101D-02-0.175D-02
 Coeff:      0.920D-02-0.765D-02-0.192D-02-0.307D-02 0.259D-01 0.277D-01
 Coeff:     -0.806D-01-0.568D-01 0.105D+00 0.145D+00-0.577D-01-0.517D+00
 Coeff:     -0.216D+00 0.163D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.00D-07 MaxDP=9.29D-06 DE=-1.41D-09 OVMax= 3.32D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.19637983361     Delta-E=       -0.000000001269 Rises=F Damp=F
 DIIS: error= 9.88D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19637983361     IErMin=20 ErrMin= 9.88D-07
 ErrMax= 9.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 3.15D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.502D-04-0.220D-03-0.609D-03-0.859D-04 0.106D-02 0.314D-02
 Coeff-Com:  0.421D-03-0.733D-02-0.457D-02 0.257D-01 0.168D+00-0.581D-01
 Coeff-Com: -0.213D+00-0.222D-01 0.175D+00 0.383D+00-0.366D+00-0.122D+01
 Coeff-Com:  0.470D+00 0.166D+01
 Coeff:      0.502D-04-0.220D-03-0.609D-03-0.859D-04 0.106D-02 0.314D-02
 Coeff:      0.421D-03-0.733D-02-0.457D-02 0.257D-01 0.168D+00-0.581D-01
 Coeff:     -0.213D+00-0.222D-01 0.175D+00 0.383D+00-0.366D+00-0.122D+01
 Coeff:      0.470D+00 0.166D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.23D-07 MaxDP=1.38D-05 DE=-1.27D-09 OVMax= 4.74D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.23D-07    CP:  1.00D+00
 E= -2901.19637983478     Delta-E=       -0.000000001170 Rises=F Damp=F
 DIIS: error= 6.09D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19637983478     IErMin=20 ErrMin= 6.09D-07
 ErrMax= 6.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 2.08D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.275D-04 0.175D-03-0.115D-02 0.215D-02-0.500D-02 0.633D-02
 Coeff-Com: -0.276D-02 0.970D-04-0.946D-02 0.192D-01 0.387D-01-0.112D-01
 Coeff-Com: -0.676D-01-0.532D-01 0.858D-01 0.248D+00-0.293D-02-0.936D+00
 Coeff-Com:  0.117D+00 0.157D+01
 Coeff:     -0.275D-04 0.175D-03-0.115D-02 0.215D-02-0.500D-02 0.633D-02
 Coeff:     -0.276D-02 0.970D-04-0.946D-02 0.192D-01 0.387D-01-0.112D-01
 Coeff:     -0.676D-01-0.532D-01 0.858D-01 0.248D+00-0.293D-02-0.936D+00
 Coeff:      0.117D+00 0.157D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.05D-07 MaxDP=1.24D-05 DE=-1.17D-09 OVMax= 4.18D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.34D-08    CP:  1.00D+00  1.81D+00
 E= -2901.19637983554     Delta-E=       -0.000000000766 Rises=F Damp=F
 DIIS: error= 2.96D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19637983554     IErMin=20 ErrMin= 2.96D-07
 ErrMax= 2.96D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-11 BMatP= 1.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.423D-04-0.348D-03 0.304D-03-0.299D-03 0.577D-03 0.768D-03
 Coeff-Com:  0.689D-03-0.116D-01-0.697D-01 0.320D-01 0.896D-01-0.882D-03
 Coeff-Com: -0.782D-01-0.154D+00 0.209D+00 0.570D+00-0.458D+00-0.823D+00
 Coeff-Com:  0.432D+00 0.126D+01
 Coeff:      0.423D-04-0.348D-03 0.304D-03-0.299D-03 0.577D-03 0.768D-03
 Coeff:      0.689D-03-0.116D-01-0.697D-01 0.320D-01 0.896D-01-0.882D-03
 Coeff:     -0.782D-01-0.154D+00 0.209D+00 0.570D+00-0.458D+00-0.823D+00
 Coeff:      0.432D+00 0.126D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.05D-08 MaxDP=8.67D-06 DE=-7.66D-10 OVMax= 2.88D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.75D-08    CP:  1.00D+00  2.30D+00  1.89D+00
 E= -2901.19637983564     Delta-E=       -0.000000000095 Rises=F Damp=F
 DIIS: error= 1.38D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19637983564     IErMin=20 ErrMin= 1.38D-07
 ErrMax= 1.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-12 BMatP= 3.46D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.252D-03-0.417D-03 0.987D-03-0.144D-02 0.965D-03 0.353D-03
 Coeff-Com: -0.397D-03-0.268D-01-0.196D-02 0.302D-01 0.185D-01-0.672D-02
 Coeff-Com: -0.717D-01-0.921D-02 0.177D+00 0.127D+00-0.290D+00-0.317D+00
 Coeff-Com:  0.414D+00 0.956D+00
 Coeff:      0.252D-03-0.417D-03 0.987D-03-0.144D-02 0.965D-03 0.353D-03
 Coeff:     -0.397D-03-0.268D-01-0.196D-02 0.302D-01 0.185D-01-0.672D-02
 Coeff:     -0.717D-01-0.921D-02 0.177D+00 0.127D+00-0.290D+00-0.317D+00
 Coeff:      0.414D+00 0.956D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.43D-08 MaxDP=2.84D-06 DE=-9.55D-11 OVMax= 9.49D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  8.60D-09    CP:  1.00D+00  2.45D+00  2.25D+00  1.37D+00
 E= -2901.19637983564     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 1.11D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19637983564     IErMin=20 ErrMin= 1.11D-07
 ErrMax= 1.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-12 BMatP= 9.25D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-03 0.454D-03-0.186D-03-0.371D-03-0.151D-03 0.340D-02
 Coeff-Com:  0.732D-02-0.898D-02-0.108D-01 0.717D-02 0.156D-01 0.829D-02
 Coeff-Com: -0.496D-01-0.650D-01 0.136D+00 0.941D-01-0.169D+00-0.171D+00
 Coeff-Com:  0.200D+00 0.100D+01
 Coeff:     -0.157D-03 0.454D-03-0.186D-03-0.371D-03-0.151D-03 0.340D-02
 Coeff:      0.732D-02-0.898D-02-0.108D-01 0.717D-02 0.156D-01 0.829D-02
 Coeff:     -0.496D-01-0.650D-01 0.136D+00 0.941D-01-0.169D+00-0.171D+00
 Coeff:      0.200D+00 0.100D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.06D-09 MaxDP=8.26D-07 DE=-3.64D-12 OVMax= 2.71D-06

 Error on total polarization charges =  0.01198
 SCF Done:  E(UBHandHLYP) =  -2901.19637984     A.U. after   25 cycles
            NFock= 25  Conv=0.81D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896906406194D+03 PE=-1.081141815035D+04 EE= 3.034376732791D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar 23 20:18:15 2021, MaxMem=   805306368 cpu:      7428.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 Leave Link  701 at Tue Mar 23 20:18:24 2021, MaxMem=   805306368 cpu:        35.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar 23 20:18:24 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar 23 20:20:50 2021, MaxMem=   805306368 cpu:       583.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.58970755D+00-7.35481689D+00-3.43490497D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000284851    0.000054140    0.000063928
      2        6           0.000132689    0.000211489   -0.000053053
      3        1          -0.000044715    0.000255372    0.000012037
      4        1          -0.000138550    0.000160679    0.000021366
      5        1          -0.000115672   -0.000251735    0.000019601
      6        1           0.000125856   -0.000276151   -0.000172365
      7        6           0.000223724   -0.000082315    0.000278261
      8        6           0.000044862   -0.000046911   -0.000381566
      9        1           0.000108469   -0.000006189    0.000200770
     10        1           0.000021022    0.000052772   -0.000035415
     11        1           0.000084519    0.000143470    0.000017179
     12        1           0.000055403    0.000133699   -0.000246648
     13       29           0.000323773   -0.000392332    0.000478067
     14       17          -0.000035701   -0.000017484   -0.000095384
     15        8          -0.000138027    0.000328982    0.000285067
     16        8           0.000138841    0.000232732    0.000060999
     17        1          -0.000033256    0.000083189    0.000020852
     18        1           0.000061437   -0.000369766    0.000224227
     19        1           0.000037671   -0.000239341   -0.000033383
     20        1           0.000183204   -0.000129050   -0.000563294
     21        7          -0.000504096   -0.000068944    0.000053397
     22        6          -0.001786363   -0.000323358    0.000263047
     23        8           0.000866918    0.000399620    0.000042873
     24        8           0.000051154   -0.000077733   -0.000134016
     25        1          -0.000029041    0.000135819    0.000054928
     26        1          -0.000203529    0.000227444    0.000024573
     27        1          -0.000114844    0.000052058    0.000089609
     28        1           0.000405460    0.000016115   -0.000397764
     29        6           0.000617645    0.000067727   -0.000298061
     30        7          -0.000175519   -0.000264366   -0.000209712
     31        8          -0.000278101   -0.000126481    0.000077898
     32        8          -0.000146025   -0.000026735    0.000145260
     33        1           0.000003988    0.000198270   -0.000096469
     34        1          -0.000016674   -0.000024045    0.000111694
     35        1          -0.000011373   -0.000030638    0.000171495
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001786363 RMS     0.000279617
 Leave Link  716 at Tue Mar 23 20:20:50 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001764507 RMS     0.000262868
 Search for a local minimum.
 Step number   8 out of a maximum of  210
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .26287D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8
 DE= -1.15D-04 DEPred=-4.75D-04 R= 2.42D-01
 Trust test= 2.42D-01 RLast= 3.17D-01 DXMaxT set to 1.41D-01
 ITU=  0  0  0  1  1  0  0  0
     Eigenvalues ---   -0.00007   0.00055   0.00076   0.00091   0.00105
     Eigenvalues ---    0.00116   0.00177   0.00218   0.00253   0.00317
     Eigenvalues ---    0.00376   0.00463   0.00863   0.00924   0.01113
     Eigenvalues ---    0.01265   0.01305   0.01395   0.01494   0.01958
     Eigenvalues ---    0.02176   0.02273   0.02411   0.02783   0.03009
     Eigenvalues ---    0.03088   0.03198   0.03380   0.03883   0.03959
     Eigenvalues ---    0.04271   0.04449   0.04540   0.04643   0.04715
     Eigenvalues ---    0.04745   0.04832   0.04860   0.05106   0.05195
     Eigenvalues ---    0.05351   0.05637   0.05809   0.05942   0.06331
     Eigenvalues ---    0.07440   0.07802   0.09258   0.09477   0.09863
     Eigenvalues ---    0.10649   0.12012   0.12938   0.13213   0.13705
     Eigenvalues ---    0.13792   0.14744   0.15465   0.16271   0.17032
     Eigenvalues ---    0.17315   0.17635   0.18010   0.18760   0.20170
     Eigenvalues ---    0.21413   0.22265   0.24094   0.25348   0.29692
     Eigenvalues ---    0.30294   0.31890   0.32397   0.33698   0.34749
     Eigenvalues ---    0.35242   0.35384   0.35625   0.35833   0.36081
     Eigenvalues ---    0.36436   0.36725   0.37764   0.41181   0.43468
     Eigenvalues ---    0.45546   0.46501   0.47760   0.48026   0.50821
     Eigenvalues ---    0.55496   0.55726   0.56851   0.57055   0.57332
     Eigenvalues ---    0.57751   0.72027   0.80782   0.98520
 Eigenvalue     1 is  -6.75D-05 should be greater than     0.000000 Eigenvector:
                          D60       D59       D52       D50       D56
   1                   -0.33490  -0.28395  -0.27534  -0.27170  -0.27068
                          D54       D58       D57       D51       D49
   1                   -0.27005  -0.24264  -0.19169  -0.13998  -0.13633
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.82051754D-04 EMin=-1.00000000D-04
 Quartic linear search produced a step of -0.36195.
 Iteration  1 RMS(Cart)=  0.07188311 RMS(Int)=  0.00277090
 Iteration  2 RMS(Cart)=  0.00310121 RMS(Int)=  0.00027148
 Iteration  3 RMS(Cart)=  0.00002080 RMS(Int)=  0.00027087
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00027087
 ITry= 1 IFail=0 DXMaxC= 3.50D-01 DCOld= 1.00D+10 DXMaxT= 1.41D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87434  -0.00008  -0.00008   0.00149   0.00141   2.87575
    R2        2.04689  -0.00024  -0.00057   0.00132   0.00076   2.04765
    R3        2.04638  -0.00001  -0.00005  -0.00060  -0.00065   2.04573
    R4        2.04884  -0.00012  -0.00023   0.00018  -0.00005   2.04879
    R5        2.04966  -0.00006   0.00038   0.00102   0.00140   2.05106
    R6        2.81428   0.00028  -0.00045   0.00416   0.00370   2.81798
    R7        2.86406  -0.00031  -0.00048   0.00202   0.00154   2.86560
    R8        2.87859  -0.00061  -0.00193   0.00317   0.00124   2.87983
    R9        2.05059  -0.00019  -0.00073   0.00165   0.00093   2.05152
   R10        2.04675   0.00003   0.00003  -0.00002   0.00001   2.04676
   R11        2.05088  -0.00015  -0.00079   0.00268   0.00189   2.05277
   R12        2.05536  -0.00023  -0.00056   0.00282   0.00226   2.05762
   R13        2.86351  -0.00013  -0.00015   0.00094   0.00097   2.86448
   R14        2.77522  -0.00051  -0.00131   0.00358   0.00207   2.77729
   R15        4.27579  -0.00001   0.00082   0.00408   0.00490   4.28068
   R16        4.39274  -0.00033   0.00254   0.04975   0.05228   4.44502
   R17        4.37006  -0.00028  -0.01247   0.00269  -0.00977   4.36029
   R18        3.94277  -0.00114  -0.00690  -0.03331  -0.04021   3.90256
   R19        3.86392  -0.00024  -0.00422  -0.01223  -0.01670   3.84723
   R20        3.89034  -0.00008   0.00628   0.01591   0.02226   3.91260
   R21        1.80362  -0.00022  -0.00044   0.00204   0.00160   1.80523
   R22        1.80307  -0.00023  -0.00051   0.00257   0.00206   1.80513
   R23        1.80340   0.00005   0.00011  -0.00079  -0.00068   1.80273
   R24        1.80263   0.00020   0.00038  -0.00145  -0.00107   1.80156
   R25        1.91805  -0.00026  -0.00105   0.00443   0.00338   1.92143
   R26        1.91866  -0.00008  -0.00094   0.00518   0.00423   1.92289
   R27        1.93583  -0.00050   0.00010  -0.00049  -0.00039   1.93544
   R28        2.27488  -0.00176   0.00036  -0.00070  -0.00035   2.27453
   R29        2.45453   0.00000  -0.00122   0.00353   0.00230   2.45684
   R30        1.81072  -0.00004  -0.00036   0.00134   0.00098   1.81170
   R31        2.30363  -0.00061  -0.00043   0.00049   0.00034   2.30398
   R32        2.44682  -0.00016  -0.00038   0.00224   0.00186   2.44867
   R33        1.90392   0.00005   0.00014   0.00080   0.00094   1.90487
   R34        1.90952  -0.00016  -0.00036   0.00242   0.00206   1.91157
   R35        1.80964  -0.00007  -0.00019   0.00075   0.00056   1.81020
    A1        1.91583   0.00006   0.00036   0.00007   0.00042   1.91625
    A2        1.92838  -0.00017  -0.00013  -0.00031  -0.00044   1.92794
    A3        1.94264  -0.00007  -0.00076   0.00073  -0.00003   1.94261
    A4        1.87263   0.00010  -0.00010   0.00225   0.00214   1.87478
    A5        1.90691  -0.00005   0.00016   0.00132   0.00148   1.90839
    A6        1.89594   0.00015   0.00050  -0.00402  -0.00352   1.89242
    A7        1.93151  -0.00019  -0.00111   0.00122   0.00010   1.93162
    A8        1.92970   0.00041   0.00158  -0.00249  -0.00091   1.92879
    A9        1.98425  -0.00001  -0.00129  -0.00025  -0.00154   1.98271
   A10        1.86105   0.00003   0.00026   0.00262   0.00287   1.86392
   A11        1.87703   0.00024   0.00157  -0.00328  -0.00171   1.87532
   A12        1.87498  -0.00048  -0.00090   0.00240   0.00150   1.87648
   A13        1.94378  -0.00013  -0.00082   0.00088   0.00006   1.94384
   A14        1.89733  -0.00001   0.00055  -0.00091  -0.00036   1.89698
   A15        1.95734  -0.00009   0.00043   0.00145   0.00188   1.95922
   A16        1.89826   0.00008  -0.00033  -0.00080  -0.00113   1.89714
   A17        1.90003   0.00010  -0.00018   0.00147   0.00129   1.90132
   A18        1.86462   0.00006   0.00038  -0.00231  -0.00193   1.86269
   A19        1.91094   0.00000   0.00129   0.00181   0.00297   1.91392
   A20        1.99238  -0.00017   0.00107   0.00596   0.00725   1.99962
   A21        1.97618   0.00009   0.00012   0.00205   0.00254   1.97872
   A22        1.82208   0.00004  -0.00146  -0.00185  -0.00321   1.81887
   A23        1.87870  -0.00018  -0.00224  -0.00232  -0.00458   1.87412
   A24        1.87423   0.00021   0.00086  -0.00643  -0.00617   1.86805
   A25        1.62636   0.00016   0.00896  -0.00571   0.00333   1.62969
   A26        1.63517   0.00008   0.00710   0.01218   0.01926   1.65443
   A27        1.73936   0.00015   0.00131   0.00082   0.00196   1.74132
   A28        1.72293  -0.00001  -0.00150   0.00408   0.00252   1.72546
   A29        1.58760  -0.00024   0.00386   0.00627   0.01007   1.59767
   A30        1.56552   0.00021  -0.01307  -0.02568  -0.03898   1.52654
   A31        1.49040  -0.00011  -0.01225  -0.00552  -0.01794   1.47246
   A32        1.55557  -0.00015  -0.00425   0.01401   0.00993   1.56550
   A33        1.53617   0.00008   0.00834   0.00274   0.01107   1.54725
   A34        1.53059  -0.00011  -0.00392  -0.00166  -0.00551   1.52508
   A35        2.81953  -0.00014   0.00060  -0.00294  -0.00313   2.81641
   A36        1.43598  -0.00025   0.00025  -0.00120  -0.00060   1.43538
   A37        1.38573   0.00012  -0.00016  -0.00382  -0.00440   1.38134
   A38        1.97098   0.00034   0.00633  -0.03130  -0.02649   1.94449
   A39        2.29437  -0.00074  -0.00905  -0.01874  -0.02902   2.26535
   A40        1.85811   0.00029  -0.00128   0.00399   0.00088   1.85899
   A41        1.98013   0.00013   0.00615   0.01585   0.02197   2.00210
   A42        2.19186  -0.00045  -0.01301   0.00672  -0.00636   2.18550
   A43        1.85528   0.00026   0.00089  -0.00194  -0.00111   1.85417
   A44        1.92829   0.00013   0.00079  -0.00089  -0.00010   1.92819
   A45        1.94262   0.00000   0.00024   0.00197   0.00221   1.94483
   A46        1.96663   0.00010  -0.00067   0.00263   0.00196   1.96859
   A47        1.87395   0.00000  -0.00008   0.00038   0.00029   1.87424
   A48        1.88825  -0.00009  -0.00041  -0.00091  -0.00132   1.88694
   A49        1.86014  -0.00017   0.00011  -0.00340  -0.00329   1.85685
   A50        2.10495  -0.00087   0.00108  -0.00595  -0.00488   2.10007
   A51        2.06755   0.00059   0.00026   0.00561   0.00587   2.07342
   A52        2.11063   0.00028  -0.00133   0.00038  -0.00095   2.10967
   A53        2.65716  -0.00120  -0.03151   0.04758   0.01607   2.67323
   A54        1.99612   0.00024   0.00078   0.00520   0.00598   2.00210
   A55        2.11113   0.00010  -0.00096  -0.00176  -0.00308   2.10805
   A56        2.10137  -0.00047   0.00012  -0.00023   0.00006   2.10143
   A57        2.07007   0.00037   0.00074   0.00205   0.00298   2.07305
   A58        1.96234  -0.00027  -0.00293  -0.00621  -0.01037   1.95197
   A59        1.92590   0.00002  -0.00124   0.00176   0.00106   1.92696
   A60        1.92601   0.00010   0.00080   0.00101   0.00209   1.92810
   A61        1.94464   0.00006  -0.00305   0.00473   0.00205   1.94669
   A62        1.83659   0.00014   0.00671  -0.00093   0.00617   1.84276
   A63        1.86392  -0.00004   0.00020  -0.00020  -0.00026   1.86366
   A64        2.01512  -0.00021  -0.00348  -0.00810  -0.01223   2.00289
   A65        1.98165  -0.00038  -0.00049   0.00023  -0.00026   1.98139
   A66        3.11676   0.00004  -0.00328  -0.01123  -0.01460   3.10215
   A67        3.26153   0.00024   0.01606   0.00646   0.02259   3.28412
   A68        3.10843   0.00010  -0.00133   0.00084  -0.00053   3.10790
   A69        3.16362  -0.00034   0.00258   0.02180   0.02448   3.18811
    D1        1.06638  -0.00004  -0.00139  -0.04746  -0.04885   1.01753
    D2       -0.99169  -0.00022  -0.00199  -0.04990  -0.05189  -1.04359
    D3       -3.10225   0.00011  -0.00108  -0.05101  -0.05208   3.12885
    D4       -0.99543  -0.00009  -0.00140  -0.05008  -0.05148  -1.04690
    D5       -3.05349  -0.00027  -0.00201  -0.05252  -0.05453  -3.10802
    D6        1.11913   0.00007  -0.00109  -0.05362  -0.05472   1.06442
    D7       -3.10343  -0.00011  -0.00144  -0.04528  -0.04672   3.13303
    D8        1.12168  -0.00029  -0.00204  -0.04772  -0.04976   1.07192
    D9       -0.98888   0.00005  -0.00113  -0.04882  -0.04995  -1.03883
   D10        1.17198   0.00009   0.00229   0.03027   0.03255   1.20453
   D11       -0.90829   0.00000   0.00171   0.02911   0.03082  -0.87747
   D12       -2.99678   0.00015   0.00186   0.03028   0.03214  -2.96464
   D13       -0.92875   0.00007   0.00258   0.02861   0.03119  -0.89755
   D14       -3.00902  -0.00002   0.00201   0.02746   0.02946  -2.97956
   D15        1.18567   0.00012   0.00216   0.02863   0.03078   1.21646
   D16       -2.93689   0.00001   0.00108   0.02997   0.03105  -2.90584
   D17        1.26602  -0.00008   0.00050   0.02882   0.02932   1.29534
   D18       -0.82247   0.00007   0.00066   0.02999   0.03064  -0.79183
   D19        2.10001   0.00005  -0.00208  -0.03912  -0.04121   2.05881
   D20       -1.05315   0.00021  -0.00085  -0.03617  -0.03703  -1.09018
   D21       -2.03843  -0.00002  -0.00321  -0.04012  -0.04333  -2.08176
   D22        1.09159   0.00013  -0.00198  -0.03717  -0.03915   1.05243
   D23       -0.04094  -0.00011  -0.00259  -0.03752  -0.04011  -0.08105
   D24        3.08908   0.00005  -0.00137  -0.03457  -0.03594   3.05314
   D25       -3.07954   0.00002  -0.00009   0.01317   0.01305  -3.06648
   D26       -1.04445  -0.00004  -0.00038   0.01577   0.01556  -1.02889
   D27        1.10728   0.00018   0.00177   0.01350   0.01512   1.12240
   D28        1.11251   0.00001   0.00046   0.01420   0.01464   1.12715
   D29       -3.13560  -0.00005   0.00018   0.01680   0.01715  -3.11845
   D30       -0.98386   0.00017   0.00232   0.01453   0.01670  -0.96716
   D31       -0.94529  -0.00001  -0.00061   0.01676   0.01613  -0.92916
   D32        1.08980  -0.00006  -0.00090   0.01936   0.01864   1.10844
   D33       -3.04166   0.00016   0.00125   0.01710   0.01819  -3.02346
   D34        2.44079   0.00022   0.00813   0.03462   0.04267   2.48347
   D35       -0.73905   0.00013   0.00519   0.03645   0.04160  -0.69745
   D36       -1.75650   0.00015   0.00934   0.03889   0.04818  -1.70831
   D37        1.34685   0.00005   0.00640   0.04072   0.04711   1.39395
   D38        0.23483   0.00006   0.00651   0.03272   0.03901   0.27383
   D39       -2.94502  -0.00004   0.00357   0.03454   0.03793  -2.90708
   D40       -2.59347  -0.00010  -0.01697  -0.06734  -0.08432  -2.67779
   D41        1.50695   0.00000  -0.00992  -0.07029  -0.08015   1.42680
   D42       -0.54889  -0.00002  -0.00989  -0.07175  -0.08177  -0.63066
   D43        1.57506  -0.00003  -0.01712  -0.06930  -0.08648   1.48858
   D44       -0.60771   0.00007  -0.01008  -0.07224  -0.08231  -0.69002
   D45       -2.66355   0.00004  -0.01004  -0.07370  -0.08393  -2.74748
   D46       -0.37795  -0.00009  -0.01481  -0.06309  -0.07785  -0.45580
   D47       -2.56072   0.00001  -0.00777  -0.06603  -0.07368  -2.63440
   D48        1.66663  -0.00002  -0.00774  -0.06749  -0.07530   1.59132
   D49       -0.04126  -0.00003   0.00845   0.07748   0.08631   0.04505
   D50       -2.51354  -0.00001   0.01511   0.16354   0.17824  -2.33530
   D51        1.69933   0.00011   0.01036   0.07852   0.08901   1.78834
   D52       -0.77295   0.00013   0.01702   0.16458   0.18094  -0.59201
   D53       -1.76414  -0.00003   0.01093   0.07483   0.08595  -1.67819
   D54        2.04677  -0.00001   0.01759   0.16089   0.17788   2.22465
   D55        3.13349  -0.00013   0.00978   0.07664   0.08685  -3.06285
   D56        0.66121  -0.00011   0.01644   0.16270   0.17878   0.83999
   D57        0.17817  -0.00003   0.01177   0.11818   0.12983   0.30800
   D58        2.53379  -0.00014   0.00772   0.15500   0.16266   2.69645
   D59       -2.33469   0.00019   0.01334   0.18383   0.19770  -2.13699
   D60        0.02093   0.00008   0.00928   0.22066   0.23053   0.25146
   D61        0.21461  -0.00001   0.00202   0.03779   0.03982   0.25443
   D62        2.54222   0.00005  -0.00432   0.06500   0.06069   2.60290
   D63       -1.52412  -0.00015   0.00107   0.03614   0.03708  -1.48705
   D64        0.80348  -0.00009  -0.00527   0.06336   0.05795   0.86143
   D65        1.93570  -0.00003   0.00102   0.04174   0.04278   1.97848
   D66       -2.01988   0.00004  -0.00532   0.06895   0.06365  -1.95623
   D67       -2.96060   0.00009   0.00057   0.03787   0.03807  -2.92253
   D68       -0.63300   0.00016  -0.00577   0.06508   0.05894  -0.57405
   D69        1.74196   0.00033  -0.02425  -0.02061  -0.04487   1.69708
   D70        0.11192   0.00021  -0.03407  -0.01591  -0.05006   0.06186
   D71       -2.90772   0.00039  -0.01779  -0.00589  -0.02363  -2.93135
   D72       -1.49256   0.00027  -0.00429   0.04682   0.04247  -1.45009
   D73       -1.37544   0.00030  -0.02118  -0.00945  -0.03053  -1.40597
   D74       -2.79412   0.00005   0.01638   0.06683   0.08317  -2.71095
   D75       -0.62165  -0.00007   0.01027   0.06808   0.07830  -0.54335
   D76        1.39195  -0.00001   0.01278   0.06963   0.08250   1.47445
   D77       -1.16792   0.00024   0.02350   0.05713   0.08051  -1.08741
   D78        1.00455   0.00012   0.01740   0.05838   0.07564   1.08019
   D79        3.01815   0.00018   0.01990   0.05993   0.07985   3.09800
   D80        1.85842  -0.00004   0.00793   0.05420   0.06202   1.92045
   D81       -2.25229  -0.00017   0.00183   0.05545   0.05715  -2.19514
   D82       -0.23869  -0.00011   0.00433   0.05700   0.06136  -0.17733
   D83        0.44015   0.00011  -0.00355  -0.00038  -0.00395   0.43621
   D84        2.61262  -0.00002  -0.00965   0.00087  -0.00882   2.60380
   D85       -1.65696   0.00005  -0.00715   0.00242  -0.00461  -1.66158
   D86        0.32207   0.00009   0.01347   0.05629   0.06962   0.39169
   D87        2.49454  -0.00004   0.00737   0.05754   0.06475   2.55929
   D88       -1.77505   0.00003   0.00987   0.05909   0.06896  -1.70609
   D89        1.38084   0.00012  -0.02155  -0.06417  -0.08580   1.29504
   D90       -1.74273  -0.00021  -0.01974  -0.04253  -0.06224  -1.80497
   D91        2.97958  -0.00009  -0.01596  -0.05696  -0.07304   2.90654
   D92       -0.19965  -0.00011  -0.01050  -0.03931  -0.04975  -0.24940
   D93        1.81436   0.00041   0.01726   0.05392   0.07118   1.88553
   D94       -1.31537   0.00024   0.01599   0.05087   0.06686  -1.24850
   D95       -0.00267  -0.00009   0.00675  -0.02804  -0.02130  -0.02397
   D96        3.12731   0.00006   0.00799  -0.02513  -0.01713   3.11018
   D97        0.03057   0.00009   0.00490   0.01291   0.01764   0.04821
   D98       -3.07344   0.00020   0.00780   0.01116   0.01875  -3.05469
   D99        0.04378   0.00009   0.00263  -0.00199   0.00063   0.04441
   D100      -3.13517  -0.00001  -0.00029  -0.00029  -0.00056  -3.13573
         Item               Value     Threshold  Converged?
 Maximum Force            0.001765     0.000450     NO 
 RMS     Force            0.000263     0.000300     YES
 Maximum Displacement     0.350045     0.001800     NO 
 RMS     Displacement     0.072256     0.001200     NO 
 Predicted change in Energy=-1.100517D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar 23 20:20:50 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.574803   -1.334902   -0.445360
      2          6           0        3.210563   -1.305349    0.228284
      3          1           0        4.946710   -2.352175   -0.476458
      4          1           0        5.287793   -0.746306    0.117781
      5          1           0        4.524796   -0.939858   -1.453759
      6          1           0        3.270630   -1.710707    1.233330
      7          6           0       -4.195519   -1.273085   -0.111573
      8          6           0       -2.861612   -0.738257    0.395428
      9          1           0       -4.144520   -1.528626   -1.165453
     10          1           0       -4.950268   -0.508199    0.024110
     11          1           0       -4.528670   -2.143464    0.446502
     12          1           0       -2.921146   -0.563182    1.468455
     13         29           0       -0.442417    0.769464   -0.241064
     14         17           0       -0.360798    3.030627   -0.349652
     15          8           0       -0.537095    0.747044    2.109125
     16          8           0       -0.468397    0.467451   -2.528432
     17          1           0       -0.225386    1.238239   -3.035260
     18          1           0       -0.098855   -0.281386   -2.988377
     19          1           0       -0.561171    1.632982    2.465640
     20          1           0       -0.049858    0.215437    2.735596
     21          7           0        2.239355   -2.153315   -0.520996
     22          6           0        2.615560    0.085459    0.333770
     23          8           0        1.578826    0.346473   -0.219204
     24          8           0        3.240926    0.982518    1.036954
     25          1           0        4.043105    0.672204    1.460443
     26          1           0        2.480837   -3.136707   -0.429013
     27          1           0        2.240932   -1.931441   -1.514060
     28          1           0        1.274833   -2.030817   -0.199040
     29          6           0       -1.697710   -1.696625    0.238701
     30          7           0       -2.463968    0.528562   -0.234658
     31          8           0       -0.589351   -1.288100   -0.063167
     32          8           0       -1.855283   -2.962455    0.466504
     33          1           0       -2.755124   -3.201259    0.692038
     34          1           0       -2.927637    1.304096    0.212165
     35          1           0       -2.742395    0.542761   -1.207043
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.521782   0.000000
     3  H    1.083570   2.146325   0.000000
     4  H    1.082556   2.153979   1.745931   0.000000
     5  H    1.084172   2.165655   1.768550   1.757659   0.000000
     6  H    2.158727   1.085376   2.478730   2.498693   3.063918
     7  C    8.776889   7.413946   9.212921   9.500700   8.829291
     8  C    7.507541   6.100888   8.020897   8.154137   7.617030
     9  H    8.751152   7.489299   9.154420   9.551295   8.694067
    10  H    9.572399   8.202213  10.079731  10.241258   9.599336
    11  H    9.182724   7.787541   9.522512   9.920840   9.328714
    12  H    7.774799   6.299738   8.299779   8.321330   8.007701
    13  Cu   5.444501   4.227222   6.232393   5.938151   5.391253
    14  Cl   6.589929   5.647063   7.560441   6.811042   6.391621
    15  O    6.082056   4.668493   6.809002   6.334419   6.415802
    16  O    5.746437   4.927175   6.440828   6.450533   5.297869
    17  H    6.030792   5.378318   6.796257   6.653963   5.459805
    18  H    5.424013   4.727331   6.004633   6.235410   4.915972
    19  H    6.607609   5.278781   7.407710   6.736752   6.917243
    20  H    5.823188   4.385173   6.471136   6.022327   6.309743
    21  N    2.475851   1.491211   2.715013   3.417701   2.750593
    22  C    2.542264   1.516411   3.468831   2.807012   2.809220
    23  O    3.442971   2.364599   4.323369   3.881257   3.443473
    24  O    3.057273   2.426768   4.039838   2.832556   3.398161
    25  H    2.818380   2.474280   3.703371   2.316066   3.365018
    26  H    2.762511   2.078079   2.588102   3.727198   3.170808
    27  H    2.635324   2.089962   2.928287   3.653876   2.490563
    28  H    3.381534   2.110914   3.696337   4.225422   3.650584
    29  C    6.320064   4.923855   6.714872   7.050885   6.492819
    30  N    7.284312   5.981459   7.954575   7.863797   7.244673
    31  O    5.178489   3.811113   5.652524   5.904837   5.311263
    32  O    6.695255   5.335311   6.894108   7.487087   6.963025
    33  H    7.648843   6.276860   7.836107   8.428825   7.919319
    34  H    7.980179   6.669855   8.709067   8.467960   7.959232
    35  H    7.592574   6.396357   8.248438   8.240192   7.420990
                    6          7          8          9         10
     6  H    0.000000
     7  C    7.598924   0.000000
     8  C    6.265151   1.523942   0.000000
     9  H    7.795624   1.085617   2.169536   0.000000
    10  H    8.395916   1.083101   2.133844   1.762261   0.000000
    11  H    7.850825   1.086277   2.180894   1.767483   1.740762
    12  H    6.301602   2.150460   1.088845   3.060425   2.491283
    13  Cu   4.702319   4.274874   2.920761   4.454355   4.692916
    14  Cl   6.178458   5.769203   4.584070   5.980708   5.807428
    15  O    4.615877   4.732493   3.247500   5.377272   5.039744
    16  O    5.733720   4.770965   3.966127   4.399536   5.249241
    17  H    6.256138   5.533231   4.756663   5.148915   5.893581
    18  H    5.587414   5.103148   4.392230   4.609345   5.715132
    19  H    5.232737   5.319374   3.898792   6.001749   5.459844
    20  H    4.122192   5.244862   3.780460   5.918293   5.647108
    21  N    2.082568   6.507691   5.372345   6.446660   7.395555
    22  C    2.112944   6.959509   5.539108   7.109966   7.595398
    23  O    3.033817   5.998134   4.612147   6.096563   6.589290
    24  O    2.700538   7.855416   6.372879   8.105631   8.387118
    25  H    2.515266   8.609896   7.127326   8.875595   9.183527
    26  H    2.328226   6.938846   5.913884   6.857377   7.895296
    27  H    2.942305   6.620295   5.577256   6.407635   7.490324
    28  H    2.477369   5.523275   4.374275   5.527707   6.412492
    29  C    5.066940   2.557563   1.515817   2.826084   3.469516
    30  N    6.328896   2.501869   1.469680   2.814722   2.706200
    31  O    4.093769   3.606524   2.382395   3.729895   4.430967
    32  O    5.331968   2.943611   2.442295   3.155908   3.974672
    33  H    6.230927   2.537397   2.483082   2.859789   3.537988
    34  H    6.967806   2.890362   2.051621   3.376825   2.722281
    35  H    6.869498   2.570782   2.055026   2.501665   2.737692
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.475038   0.000000
    13  Cu   5.065112   3.292795   0.000000
    14  Cl   6.691505   4.772458   2.265240   0.000000
    15  O    5.201156   2.794790   2.352202   3.360270   0.000000
    16  O    5.670355   4.801384   2.307366   3.365788   4.646486
    17  H    6.486666   5.549386   2.841546   3.231638   5.177174
    18  H    5.906690   5.282810   2.961427   4.242748   5.218644
    19  H    5.837766   3.374462   2.843592   3.149513   0.955284
    20  H    5.555549   3.233603   3.053122   4.188166   0.955234
    21  N    6.836835   5.754756   3.976544   5.802018   4.799823
    22  C    7.484706   5.688880   3.185831   4.242616   3.678153
    23  O    6.629062   4.891361   2.065145   3.314188   3.171545
    24  O    8.395655   6.367614   3.904579   4.369192   3.934265
    25  H    9.079174   7.072979   4.798385   5.313470   4.626513
    26  H    7.133460   6.277327   4.882511   6.790965   5.534761
    27  H    7.050977   6.116746   4.014445   5.722497   5.293316
    28  H    5.840383   4.747709   3.285162   5.321296   4.040696
    29  C    2.873531   2.072145   2.808474   4.947768   3.288926
    30  N    3.444807   2.074008   2.035864   3.270608   3.042021
    31  O    4.063207   2.882471   2.070460   4.334249   2.977145
    32  O    2.796094   2.810068   4.052661   6.230299   4.265701
    33  H    2.079587   2.754966   4.688916   6.756798   4.745196
    34  H    3.808397   2.250563   2.582163   3.144075   3.102169
    35  H    3.625023   2.900578   2.504877   3.549169   3.987738
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.953961   0.000000
    18  H    0.953346   1.525604   0.000000
    19  H    5.129116   5.525258   5.798693   0.000000
    20  H    5.286651   5.863421   5.745702   1.530931   0.000000
    21  N    4.269677   4.888671   3.880633   5.576647   4.632156
    22  C    4.224797   4.555243   4.305727   4.126901   3.590280
    23  O    3.088413   3.461301   3.298051   3.666480   3.376481
    24  O    5.170720   5.353843   5.380973   4.113416   3.781938
    25  H    6.025504   6.225091   6.152818   4.809664   4.311264
    26  H    5.108376   5.766829   4.621473   6.354743   5.258900
    27  H    3.758204   4.294606   3.220387   6.032819   5.283595
    28  H    3.834875   4.580560   3.567622   4.888236   3.925882
    29  C    3.721756   4.636808   3.869531   4.163804   3.550476
    30  N    3.040960   3.654896   3.719240   3.483101   3.840363
    31  O    3.028882   3.917678   3.132238   3.863726   3.222537
    32  O    4.759974   5.706553   4.712682   5.175839   4.302015
    33  H    5.390732   6.324671   5.396932   5.597230   4.813357
    34  H    3.776070   4.225194   4.556229   3.284278   3.979258
    35  H    2.631123   3.187695   3.292518   4.408506   4.785530
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.425750   0.000000
    23  O    2.603136   1.203630   0.000000
    24  O    3.641950   1.300102   2.178315   0.000000
    25  H    3.893992   1.910902   2.999997   0.958712   0.000000
    26  H    1.016777   3.313962   3.604191   4.437883   4.529739
    27  H    1.017549   2.760925   2.702579   3.999852   4.344475
    28  H    1.024190   2.561261   2.396733   3.804390   4.209933
    29  C    4.035615   4.667886   3.888396   5.674957   6.329373
    30  N    5.421781   5.130405   4.046923   5.862499   6.725772
    31  O    2.993289   3.509369   2.719774   4.586610   5.255837
    32  O    4.289048   5.412562   4.817916   6.469897   6.999260
    33  H    5.245423   6.306752   5.674495   7.319534   7.861939
    34  H    6.260113   5.676873   4.627238   6.231762   7.109763
    35  H    5.705902   5.593828   4.437039   6.405391   7.292136
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.639375   0.000000
    28  H    1.652370   1.634779   0.000000
    29  C    4.469892   4.317431   3.023130   0.000000
    30  N    6.158171   5.461188   4.531041   2.400559   0.000000
    31  O    3.602394   3.244916   2.011286   1.219212   2.616078
    32  O    4.431055   4.665255   3.332946   1.295781   3.612385
    33  H    5.355017   5.607129   4.290048   1.894086   3.854232
    34  H    7.027334   6.337401   5.380659   3.243108   1.008013
    35  H    6.436301   5.572207   4.876218   2.862934   1.011561
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.164856   0.000000
    33  H    2.986819   0.957918   0.000000
    34  H    3.501838   4.406596   4.534122   0.000000
    35  H    3.048952   3.984252   4.198137   1.621141   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.97D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.585096   -1.181008    0.485358
      2          6           0       -3.226550   -1.216427   -0.199418
      3          1           0       -4.980093   -2.186534    0.569143
      4          1           0       -5.289264   -0.604023   -0.100444
      5          1           0       -4.517065   -0.738488    1.472767
      6          1           0       -3.304845   -1.668845   -1.182896
      7          6           0        4.181020   -1.341560    0.081366
      8          6           0        2.855380   -0.800941   -0.440945
      9          1           0        4.133462   -1.544077    1.146866
     10          1           0        4.951993   -0.602147   -0.097456
     11          1           0        4.489044   -2.245730   -0.435929
     12          1           0        2.909445   -0.679906   -1.521690
     13         29           0        0.477355    0.792458    0.139508
     14         17           0        0.448912    3.057518    0.137764
     15          8           0        0.550697    0.653110   -2.207417
     16          8           0        0.516591    0.601949    2.438661
     17          1           0        0.295928    1.402055    2.908959
     18          1           0        0.133946   -0.114655    2.937590
     19          1           0        0.592060    1.519776   -2.607102
     20          1           0        0.045797    0.103143   -2.803306
     21          7           0       -2.268582   -2.049377    0.583017
     22          6           0       -2.600560    0.153214   -0.377528
     23          8           0       -1.553227    0.416493    0.153983
     24          8           0       -3.211250    1.029314   -1.118993
     25          1           0       -4.024093    0.717621   -1.520570
     26          1           0       -2.533502   -3.030145    0.541206
     27          1           0       -2.256253   -1.779311    1.563995
     28          1           0       -1.304376   -1.965430    0.248020
     29          6           0        1.671100   -1.722914   -0.228469
     30          7           0        2.492672    0.504119    0.129338
     31          8           0        0.575179   -1.274221    0.061545
     32          8           0        1.797394   -3.001707   -0.395163
     33          1           0        2.689453   -3.272305   -0.615649
     34          1           0        2.970146    1.245809   -0.358518
     35          1           0        2.779943    0.559229    1.097685
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4870450      0.2943838      0.2256859
 Leave Link  202 at Tue Mar 23 20:20:50 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1979.5679369234 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2668
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.41D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     174
 GePol: Fraction of low-weight points (<1% of avg)   =       6.52%
 GePol: Cavity surface area                          =    351.525 Ang**2
 GePol: Cavity volume                                =    366.408 Ang**3
 Leave Link  301 at Tue Mar 23 20:20:50 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  7.68D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   538   538   538   538   538 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar 23 20:20:51 2021, MaxMem=   805306368 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar 23 20:20:51 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/jdb488/Gau-12300.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999974    0.004362    0.005641   -0.001416 Ang=   0.83 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.78015633902    
 Leave Link  401 at Tue Mar 23 20:21:02 2021, MaxMem=   805306368 cpu:        45.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21354672.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.88D-15 for   2646.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.08D-15 for   1924   1151.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   2653.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.12D-09 for   2358   1485.
 Iteration    2 A*A^-1 deviation from unit magnitude is 6.88D-15 for   1331.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.96D-15 for   2341    894.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for     72.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.95D-16 for   2228    552.
 E= -2901.17987446142    
 DIIS: error= 2.07D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.17987446142     IErMin= 1 ErrMin= 2.07D-03
 ErrMax= 2.07D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-02 BMatP= 4.43D-02
 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.07D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.434 Goal=   None    Shift=    0.000
 Gap=     0.433 Goal=   None    Shift=    0.000
 GapD=    0.433 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.31D-03 MaxDP=1.18D-01              OVMax= 1.87D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.29D-03    CP:  9.85D-01
 E= -2901.19557305298     Delta-E=       -0.015698591557 Rises=F Damp=F
 DIIS: error= 4.85D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.19557305298     IErMin= 2 ErrMin= 4.85D-04
 ErrMax= 4.85D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-03 BMatP= 4.43D-02
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.85D-03
 Coeff-Com: -0.103D+00 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.102D+00 0.110D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.75D-04 MaxDP=2.48D-02 DE=-1.57D-02 OVMax= 6.54D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.22D-04    CP:  9.87D-01  1.10D+00
 E= -2901.19606007597     Delta-E=       -0.000487022990 Rises=F Damp=F
 DIIS: error= 5.44D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.19606007597     IErMin= 2 ErrMin= 4.85D-04
 ErrMax= 5.44D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-04 BMatP= 1.49D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.44D-03
 Coeff-Com: -0.721D-01 0.543D+00 0.529D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.717D-01 0.540D+00 0.531D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.36D-05 MaxDP=4.79D-03 DE=-4.87D-04 OVMax= 2.38D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.05D-05    CP:  9.86D-01  1.09D+00  9.07D-01
 E= -2901.19622708016     Delta-E=       -0.000167004193 Rises=F Damp=F
 DIIS: error= 1.03D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.19622708016     IErMin= 4 ErrMin= 1.03D-04
 ErrMax= 1.03D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-05 BMatP= 9.88D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03
 Coeff-Com: -0.576D-03-0.387D-01 0.108D+00 0.931D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.576D-03-0.386D-01 0.108D+00 0.931D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.56D-05 MaxDP=2.11D-03 DE=-1.67D-04 OVMax= 1.27D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.41D-05    CP:  9.86D-01  1.09D+00  9.45D-01  9.65D-01
 E= -2901.19623909421     Delta-E=       -0.000012014046 Rises=F Damp=F
 DIIS: error= 9.38D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.19623909421     IErMin= 5 ErrMin= 9.38D-05
 ErrMax= 9.38D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 3.35D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.437D-02-0.564D-01 0.202D-01 0.481D+00 0.551D+00
 Coeff:      0.437D-02-0.564D-01 0.202D-01 0.481D+00 0.551D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.78D-06 MaxDP=4.47D-04 DE=-1.20D-05 OVMax= 5.18D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.04D-06    CP:  9.86D-01  1.09D+00  9.54D-01  1.01D+00  9.39D-01
 E= -2901.19624290952     Delta-E=       -0.000003815311 Rises=F Damp=F
 DIIS: error= 9.08D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.19624290952     IErMin= 6 ErrMin= 9.08D-05
 ErrMax= 9.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-06 BMatP= 1.13D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.730D-03-0.142D-02-0.184D-01-0.107D+00 0.781D-01 0.105D+01
 Coeff:      0.730D-03-0.142D-02-0.184D-01-0.107D+00 0.781D-01 0.105D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.94D-06 MaxDP=3.36D-04 DE=-3.82D-06 OVMax= 8.77D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.68D-06    CP:  9.86D-01  1.09D+00  9.58D-01  1.02D+00  1.08D+00
                    CP:  1.46D+00
 E= -2901.19624651507     Delta-E=       -0.000003605549 Rises=F Damp=F
 DIIS: error= 8.47D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.19624651507     IErMin= 7 ErrMin= 8.47D-05
 ErrMax= 8.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 2.19D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-02 0.168D-01-0.656D-02-0.142D+00-0.153D+00 0.673D-01
 Coeff-Com:  0.122D+01
 Coeff:     -0.124D-02 0.168D-01-0.656D-02-0.142D+00-0.153D+00 0.673D-01
 Coeff:      0.122D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.94D-06 MaxDP=4.21D-04 DE=-3.61D-06 OVMax= 1.06D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.94D-06    CP:  9.86D-01  1.09D+00  9.55D-01  1.02D+00  1.21D+00
                    CP:  1.90D+00  1.84D+00
 E= -2901.19625028860     Delta-E=       -0.000003773530 Rises=F Damp=F
 DIIS: error= 7.79D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.19625028860     IErMin= 8 ErrMin= 7.79D-05
 ErrMax= 7.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-06 BMatP= 1.56D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-02 0.120D-01 0.869D-02-0.134D-01-0.142D+00-0.707D+00
 Coeff-Com:  0.706D+00 0.114D+01
 Coeff:     -0.135D-02 0.120D-01 0.869D-02-0.134D-01-0.142D+00-0.707D+00
 Coeff:      0.706D+00 0.114D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.06D-06 MaxDP=5.85D-04 DE=-3.77D-06 OVMax= 1.41D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.30D-06    CP:  9.86D-01  1.09D+00  9.55D-01  1.03D+00  1.30D+00
                    CP:  2.46D+00  3.00D+00  2.34D+00
 E= -2901.19625471469     Delta-E=       -0.000004426088 Rises=F Damp=F
 DIIS: error= 6.67D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.19625471469     IErMin= 9 ErrMin= 6.67D-05
 ErrMax= 6.67D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-07 BMatP= 1.32D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.584D-03-0.147D-01 0.190D-01 0.213D+00 0.100D+00-0.830D+00
 Coeff-Com: -0.125D+01 0.103D+01 0.173D+01
 Coeff:      0.584D-03-0.147D-01 0.190D-01 0.213D+00 0.100D+00-0.830D+00
 Coeff:     -0.125D+01 0.103D+01 0.173D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.13D-05 MaxDP=1.36D-03 DE=-4.43D-06 OVMax= 3.15D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.16D-06    CP:  9.86D-01  1.09D+00  9.57D-01  1.06D+00  1.47D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19626185394     Delta-E=       -0.000007139251 Rises=F Damp=F
 DIIS: error= 4.32D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.19626185394     IErMin=10 ErrMin= 4.32D-05
 ErrMax= 4.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-07 BMatP= 9.60D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-02-0.180D-01 0.418D-02 0.131D+00 0.167D+00 0.532D-01
 Coeff-Com: -0.123D+01-0.251D+00 0.973D+00 0.117D+01
 Coeff:      0.137D-02-0.180D-01 0.418D-02 0.131D+00 0.167D+00 0.532D-01
 Coeff:     -0.123D+01-0.251D+00 0.973D+00 0.117D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=9.46D-06 MaxDP=1.17D-03 DE=-7.14D-06 OVMax= 2.71D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.37D-06    CP:  9.86D-01  1.09D+00  9.57D-01  1.08D+00  1.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
 E= -2901.19626467083     Delta-E=       -0.000002816894 Rises=F Damp=F
 DIIS: error= 2.26D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.19626467083     IErMin=11 ErrMin= 2.26D-05
 ErrMax= 2.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 3.89D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.288D-03-0.254D-02-0.184D-02 0.181D-03 0.287D-01 0.151D+00
 Coeff-Com: -0.993D-01-0.278D+00-0.240D-01 0.326D+00 0.899D+00
 Coeff:      0.288D-03-0.254D-02-0.184D-02 0.181D-03 0.287D-01 0.151D+00
 Coeff:     -0.993D-01-0.278D+00-0.240D-01 0.326D+00 0.899D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.13D-06 MaxDP=2.81D-04 DE=-2.82D-06 OVMax= 6.70D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.85D-07    CP:  9.86D-01  1.09D+00  9.57D-01  1.08D+00  1.63D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.14D+00
                    CP:  1.26D+00
 E= -2901.19626497728     Delta-E=       -0.000000306444 Rises=F Damp=F
 DIIS: error= 1.76D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.19626497728     IErMin=12 ErrMin= 1.76D-05
 ErrMax= 1.76D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-08 BMatP= 1.01D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.305D-03 0.458D-02-0.219D-02-0.413D-01-0.396D-01 0.531D-01
 Coeff-Com:  0.337D+00-0.439D-01-0.320D+00-0.218D+00 0.419D+00 0.850D+00
 Coeff:     -0.305D-03 0.458D-02-0.219D-02-0.413D-01-0.396D-01 0.531D-01
 Coeff:      0.337D+00-0.439D-01-0.320D+00-0.218D+00 0.419D+00 0.850D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.06D-06 MaxDP=1.49D-04 DE=-3.06D-07 OVMax= 3.69D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.39D-07    CP:  9.86D-01  1.09D+00  9.57D-01  1.08D+00  1.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.22D+00
                    CP:  1.40D+00  1.44D+00
 E= -2901.19626513029     Delta-E=       -0.000000153013 Rises=F Damp=F
 DIIS: error= 1.50D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.19626513029     IErMin=13 ErrMin= 1.50D-05
 ErrMax= 1.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-08 BMatP= 6.93D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.962D-04 0.690D-03 0.768D-03 0.404D-02-0.845D-02-0.684D-01
 Coeff-Com: -0.493D-02 0.141D+00 0.351D-01-0.118D+00-0.435D+00-0.469D-01
 Coeff-Com:  0.150D+01
 Coeff:     -0.962D-04 0.690D-03 0.768D-03 0.404D-02-0.845D-02-0.684D-01
 Coeff:     -0.493D-02 0.141D+00 0.351D-01-0.118D+00-0.435D+00-0.469D-01
 Coeff:      0.150D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.07D-06 MaxDP=1.54D-04 DE=-1.53D-07 OVMax= 3.97D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.64D-07    CP:  9.86D-01  1.09D+00  9.57D-01  1.09D+00  1.65D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.29D+00
                    CP:  1.48D+00  2.27D+00  2.12D+00
 E= -2901.19626530356     Delta-E=       -0.000000173271 Rises=F Damp=F
 DIIS: error= 1.28D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.19626530356     IErMin=14 ErrMin= 1.28D-05
 ErrMax= 1.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-08 BMatP= 4.95D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.262D-03-0.437D-02 0.266D-02 0.446D-01 0.392D-01-0.889D-01
 Coeff-Com: -0.340D+00 0.826D-01 0.383D+00 0.155D+00-0.659D+00-0.108D+01
 Coeff-Com:  0.579D+00 0.189D+01
 Coeff:      0.262D-03-0.437D-02 0.266D-02 0.446D-01 0.392D-01-0.889D-01
 Coeff:     -0.340D+00 0.826D-01 0.383D+00 0.155D+00-0.659D+00-0.108D+01
 Coeff:      0.579D+00 0.189D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.05D-06 MaxDP=2.92D-04 DE=-1.73D-07 OVMax= 7.61D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.07D-07    CP:  9.86D-01  1.09D+00  9.56D-01  1.09D+00  1.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.41D+00
                    CP:  1.65D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19626557752     Delta-E=       -0.000000273960 Rises=F Damp=F
 DIIS: error= 8.52D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.19626557752     IErMin=15 ErrMin= 8.52D-06
 ErrMax= 8.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-08 BMatP= 3.84D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.157D-03-0.189D-02 0.310D-03 0.969D-02 0.196D-01 0.280D-01
 Coeff-Com: -0.741D-01-0.136D+00 0.113D+00 0.151D+00 0.176D+00-0.489D+00
 Coeff-Com: -0.152D+01 0.103D+01 0.170D+01
 Coeff:      0.157D-03-0.189D-02 0.310D-03 0.969D-02 0.196D-01 0.280D-01
 Coeff:     -0.741D-01-0.136D+00 0.113D+00 0.151D+00 0.176D+00-0.489D+00
 Coeff:     -0.152D+01 0.103D+01 0.170D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.05D-06 MaxDP=4.29D-04 DE=-2.74D-07 OVMax= 1.12D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.28D-06    CP:  9.86D-01  1.09D+00  9.56D-01  1.09D+00  1.70D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.57D+00
                    CP:  1.90D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19626579144     Delta-E=       -0.000000213919 Rises=F Damp=F
 DIIS: error= 2.48D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.19626579144     IErMin=16 ErrMin= 2.48D-06
 ErrMax= 2.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-09 BMatP= 2.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.234D-04 0.524D-03-0.462D-03-0.690D-02-0.483D-02 0.246D-01
 Coeff-Com:  0.480D-01-0.337D-01-0.664D-01 0.150D-01 0.164D+00 0.126D+00
 Coeff-Com: -0.500D+00-0.184D+00 0.425D+00 0.994D+00
 Coeff:     -0.234D-04 0.524D-03-0.462D-03-0.690D-02-0.483D-02 0.246D-01
 Coeff:      0.480D-01-0.337D-01-0.664D-01 0.150D-01 0.164D+00 0.126D+00
 Coeff:     -0.500D+00-0.184D+00 0.425D+00 0.994D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.64D-07 MaxDP=1.20D-04 DE=-2.14D-07 OVMax= 3.13D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.06D-07    CP:  9.86D-01  1.09D+00  9.56D-01  1.10D+00  1.71D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.62D+00
                    CP:  1.97D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.38D+00
 E= -2901.19626581025     Delta-E=       -0.000000018807 Rises=F Damp=F
 DIIS: error= 1.50D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.19626581025     IErMin=17 ErrMin= 1.50D-06
 ErrMax= 1.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 3.57D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.207D-04 0.276D-03-0.119D-03-0.180D-02-0.304D-02-0.192D-03
 Coeff-Com:  0.105D-01 0.190D-01-0.261D-01-0.153D-01-0.422D-02 0.101D+00
 Coeff-Com:  0.187D+00-0.216D+00-0.246D+00 0.213D+00 0.982D+00
 Coeff:     -0.207D-04 0.276D-03-0.119D-03-0.180D-02-0.304D-02-0.192D-03
 Coeff:      0.105D-01 0.190D-01-0.261D-01-0.153D-01-0.422D-02 0.101D+00
 Coeff:      0.187D+00-0.216D+00-0.246D+00 0.213D+00 0.982D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.19D-07 MaxDP=2.84D-05 DE=-1.88D-08 OVMax= 7.28D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.69D-08    CP:  9.86D-01  1.09D+00  9.56D-01  1.10D+00  1.71D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.63D+00
                    CP:  1.98D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.48D+00  1.22D+00
 E= -2901.19626581291     Delta-E=       -0.000000002661 Rises=F Damp=F
 DIIS: error= 1.39D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.19626581291     IErMin=18 ErrMin= 1.39D-06
 ErrMax= 1.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-10 BMatP= 1.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.600D-05-0.136D-03 0.105D-03 0.179D-02 0.148D-02-0.679D-02
 Coeff-Com: -0.121D-01 0.710D-02 0.207D-01-0.860D-02-0.433D-01-0.265D-01
 Coeff-Com:  0.173D+00 0.295D-01-0.164D+00-0.289D+00 0.133D+00 0.118D+01
 Coeff:      0.600D-05-0.136D-03 0.105D-03 0.179D-02 0.148D-02-0.679D-02
 Coeff:     -0.121D-01 0.710D-02 0.207D-01-0.860D-02-0.433D-01-0.265D-01
 Coeff:      0.173D+00 0.295D-01-0.164D+00-0.289D+00 0.133D+00 0.118D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.26D-07 MaxDP=1.20D-05 DE=-2.66D-09 OVMax= 4.01D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.03D-08    CP:  9.86D-01  1.09D+00  9.56D-01  1.10D+00  1.71D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.63D+00
                    CP:  1.99D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.51D+00  1.33D+00  1.74D+00
 E= -2901.19626581439     Delta-E=       -0.000000001481 Rises=F Damp=F
 DIIS: error= 1.29D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.19626581439     IErMin=19 ErrMin= 1.29D-06
 ErrMax= 1.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-10 BMatP= 6.45D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.539D-05-0.860D-04 0.738D-04 0.713D-03 0.119D-02-0.112D-02
 Coeff-Com: -0.234D-02-0.752D-02 0.121D-01 0.272D-02-0.384D-02-0.506D-01
 Coeff-Com: -0.698D-01 0.122D+00 0.950D-01-0.177D+00-0.515D+00 0.238D+00
 Coeff-Com:  0.136D+01
 Coeff:      0.539D-05-0.860D-04 0.738D-04 0.713D-03 0.119D-02-0.112D-02
 Coeff:     -0.234D-02-0.752D-02 0.121D-01 0.272D-02-0.384D-02-0.506D-01
 Coeff:     -0.698D-01 0.122D+00 0.950D-01-0.177D+00-0.515D+00 0.238D+00
 Coeff:      0.136D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.07D-07 MaxDP=1.17D-05 DE=-1.48D-09 OVMax= 4.08D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.70D-08    CP:  9.86D-01  1.09D+00  9.56D-01  1.10D+00  1.71D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.64D+00
                    CP:  1.99D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.53D+00  1.41D+00  2.48D+00  1.78D+00
 E= -2901.19626581568     Delta-E=       -0.000000001292 Rises=F Damp=F
 DIIS: error= 1.09D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19626581568     IErMin=20 ErrMin= 1.09D-06
 ErrMax= 1.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-10 BMatP= 4.06D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.366D-06 0.176D-04-0.170D-04-0.418D-03-0.268D-03 0.268D-02
 Coeff-Com:  0.236D-02-0.263D-02-0.700D-02 0.727D-02 0.159D-01-0.541D-02
 Coeff-Com: -0.113D+00 0.358D-01 0.113D+00 0.843D-01-0.243D+00-0.511D+00
 Coeff-Com:  0.422D+00 0.120D+01
 Coeff:      0.366D-06 0.176D-04-0.170D-04-0.418D-03-0.268D-03 0.268D-02
 Coeff:      0.236D-02-0.263D-02-0.700D-02 0.727D-02 0.159D-01-0.541D-02
 Coeff:     -0.113D+00 0.358D-01 0.113D+00 0.843D-01-0.243D+00-0.511D+00
 Coeff:      0.422D+00 0.120D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.24D-08 MaxDP=1.07D-05 DE=-1.29D-09 OVMax= 3.60D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.19626581657     Delta-E=       -0.000000000884 Rises=F Damp=F
 DIIS: error= 8.90D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19626581657     IErMin=20 ErrMin= 8.90D-07
 ErrMax= 8.90D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-10 BMatP= 2.67D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.203D-04-0.759D-04-0.164D-03-0.580D-03-0.129D-03-0.148D-02
 Coeff-Com:  0.829D-02-0.560D-02-0.579D-02-0.661D-02 0.481D-01 0.131D+00
 Coeff-Com: -0.129D+00-0.160D+00 0.111D+00 0.651D+00 0.894D-01-0.157D+01
 Coeff-Com: -0.792D+00 0.264D+01
 Coeff:      0.203D-04-0.759D-04-0.164D-03-0.580D-03-0.129D-03-0.148D-02
 Coeff:      0.829D-02-0.560D-02-0.579D-02-0.661D-02 0.481D-01 0.131D+00
 Coeff:     -0.129D+00-0.160D+00 0.111D+00 0.651D+00 0.894D-01-0.157D+01
 Coeff:     -0.792D+00 0.264D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.30D-07 MaxDP=1.89D-05 DE=-8.84D-10 OVMax= 6.06D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.30D-07    CP:  1.00D+00
 E= -2901.19626581782     Delta-E=       -0.000000001253 Rises=F Damp=F
 DIIS: error= 5.06D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19626581782     IErMin=20 ErrMin= 5.06D-07
 ErrMax= 5.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-11 BMatP= 1.67D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.740D-05 0.116D-03 0.278D-03-0.136D-02 0.189D-03-0.150D-02
 Coeff-Com:  0.537D-02-0.524D-02-0.598D-02 0.260D-02 0.688D-01-0.232D-01
 Coeff-Com: -0.706D-01-0.555D-01 0.155D+00 0.350D+00-0.255D+00-0.851D+00
 Coeff-Com: -0.759D-01 0.176D+01
 Coeff:      0.740D-05 0.116D-03 0.278D-03-0.136D-02 0.189D-03-0.150D-02
 Coeff:      0.537D-02-0.524D-02-0.598D-02 0.260D-02 0.688D-01-0.232D-01
 Coeff:     -0.706D-01-0.555D-01 0.155D+00 0.350D+00-0.255D+00-0.851D+00
 Coeff:     -0.759D-01 0.176D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.18D-07 MaxDP=1.69D-05 DE=-1.25D-09 OVMax= 5.39D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.35D-08    CP:  1.00D+00  1.87D+00
 E= -2901.19626581837     Delta-E=       -0.000000000553 Rises=F Damp=F
 DIIS: error= 1.54D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19626581837     IErMin=20 ErrMin= 1.54D-07
 ErrMax= 1.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-12 BMatP= 6.25D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-03 0.751D-04 0.366D-03 0.136D-02-0.301D-02 0.118D-02
 Coeff-Com:  0.673D-03 0.311D-02-0.983D-02-0.280D-01 0.256D-01 0.346D-01
 Coeff-Com: -0.243D-01-0.144D+00-0.160D-01 0.372D+00 0.153D+00-0.670D+00
 Coeff-Com:  0.106D+00 0.120D+01
 Coeff:     -0.104D-03 0.751D-04 0.366D-03 0.136D-02-0.301D-02 0.118D-02
 Coeff:      0.673D-03 0.311D-02-0.983D-02-0.280D-01 0.256D-01 0.346D-01
 Coeff:     -0.243D-01-0.144D+00-0.160D-01 0.372D+00 0.153D+00-0.670D+00
 Coeff:      0.106D+00 0.120D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.77D-08 MaxDP=5.10D-06 DE=-5.53D-10 OVMax= 1.59D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.32D-08    CP:  1.00D+00  2.13D+00  1.31D+00
 E= -2901.19626581840     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 5.19D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19626581840     IErMin=20 ErrMin= 5.19D-08
 ErrMax= 5.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-12 BMatP= 9.39D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.206D-04 0.207D-03-0.235D-03 0.235D-03-0.664D-03 0.115D-02
 Coeff-Com:  0.507D-03-0.230D-02-0.135D-01 0.841D-02 0.149D-01 0.238D-02
 Coeff-Com: -0.454D-01-0.486D-01 0.983D-01 0.141D+00-0.106D+00-0.227D+00
 Coeff-Com:  0.212D+00 0.964D+00
 Coeff:     -0.206D-04 0.207D-03-0.235D-03 0.235D-03-0.664D-03 0.115D-02
 Coeff:      0.507D-03-0.230D-02-0.135D-01 0.841D-02 0.149D-01 0.238D-02
 Coeff:     -0.454D-01-0.486D-01 0.983D-01 0.141D+00-0.106D+00-0.227D+00
 Coeff:      0.212D+00 0.964D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.51D-09 MaxDP=9.38D-07 DE=-2.46D-11 OVMax= 2.85D-06

 Error on total polarization charges =  0.01200
 SCF Done:  E(UBHandHLYP) =  -2901.19626582     A.U. after   24 cycles
            NFock= 24  Conv=0.75D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.896871676797D+03 PE=-1.081265397568D+04 EE= 3.035018096139D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar 23 20:50:57 2021, MaxMem=   805306368 cpu:      7168.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 Leave Link  701 at Tue Mar 23 20:51:06 2021, MaxMem=   805306368 cpu:        35.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar 23 20:51:06 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar 23 20:53:32 2021, MaxMem=   805306368 cpu:       584.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.67615455D+00-7.29061461D+00-2.60722833D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000126729   -0.000322080    0.000446726
      2        6           0.000340904    0.000713277    0.000487785
      3        1          -0.000417470    0.000414799   -0.000217032
      4        1          -0.000037209    0.000040139    0.000457106
      5        1          -0.000102450   -0.000265841    0.000030579
      6        1          -0.000012493   -0.000883371   -0.000608153
      7        6           0.000785986   -0.000269099   -0.000139025
      8        6          -0.000310634    0.000236141   -0.000023240
      9        1          -0.000136646   -0.000052977    0.000510081
     10        1           0.000000126   -0.000016899   -0.000040559
     11        1           0.000641124    0.000613495   -0.000363553
     12        1           0.000090097    0.000153095   -0.001138119
     13       29           0.000019586   -0.000316494    0.000731259
     14       17          -0.000011832   -0.000012802   -0.000229346
     15        8           0.000339490    0.000228101    0.000607836
     16        8          -0.000096488    0.000479292    0.000398275
     17        1          -0.000084723    0.000477478   -0.000009584
     18        1           0.000281727   -0.000915272   -0.000001588
     19        1           0.000411684   -0.001193761    0.000028327
     20        1          -0.000518685    0.000940987   -0.000914036
     21        7          -0.000232888   -0.000598061   -0.000830281
     22        6          -0.000301368    0.000293032    0.000103129
     23        8           0.000897168    0.000544304   -0.000340594
     24        8          -0.000592249   -0.001285961   -0.000806225
     25        1          -0.000362449    0.000060194   -0.000782616
     26        1          -0.000303369    0.001895397   -0.000262816
     27        1           0.000162303   -0.000273647    0.002038744
     28        1           0.000305388   -0.000027264   -0.000208378
     29        6           0.000822168    0.000103425   -0.000340366
     30        7          -0.000820298   -0.000574408   -0.000384049
     31        8          -0.001124841   -0.000705506    0.000777252
     32        8          -0.000003123    0.000418112    0.000175384
     33        1           0.000337407    0.000334193   -0.000063240
     34        1          -0.000078829   -0.000388260    0.000113002
     35        1          -0.000013840    0.000156242    0.000797316
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002038744 RMS     0.000555615
 Leave Link  716 at Tue Mar 23 20:53:32 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002172684 RMS     0.000500891
 Search for a local minimum.
 Step number   9 out of a maximum of  210
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .50089D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    6    7    9    8
 DE=  1.14D-04 DEPred=-1.10D-04 R=-1.04D+00
 Trust test=-1.04D+00 RLast= 7.36D-01 DXMaxT set to 7.07D-02
 ITU= -1  0  0  0  1  1  0  0  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.62055.
 Iteration  1 RMS(Cart)=  0.04494075 RMS(Int)=  0.00074237
 Iteration  2 RMS(Cart)=  0.00119063 RMS(Int)=  0.00006714
 Iteration  3 RMS(Cart)=  0.00000167 RMS(Int)=  0.00006712
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00006712
 ITry= 1 IFail=0 DXMaxC= 2.18D-01 DCOld= 1.00D+10 DXMaxT= 7.07D-02 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87575  -0.00069  -0.00087   0.00000  -0.00087   2.87488
    R2        2.04765  -0.00052  -0.00047   0.00000  -0.00047   2.04718
    R3        2.04573   0.00023   0.00040   0.00000   0.00040   2.04614
    R4        2.04879  -0.00011   0.00003   0.00000   0.00003   2.04882
    R5        2.05106  -0.00024  -0.00087   0.00000  -0.00087   2.05019
    R6        2.81798  -0.00086  -0.00230   0.00000  -0.00230   2.81568
    R7        2.86560  -0.00077  -0.00095   0.00000  -0.00095   2.86465
    R8        2.87983  -0.00122  -0.00077   0.00000  -0.00077   2.87906
    R9        2.05152  -0.00049  -0.00058   0.00000  -0.00058   2.05094
   R10        2.04676  -0.00001  -0.00001   0.00000  -0.00001   2.04676
   R11        2.05277  -0.00088  -0.00117   0.00000  -0.00117   2.05159
   R12        2.05762  -0.00110  -0.00140   0.00000  -0.00140   2.05622
   R13        2.86448  -0.00037  -0.00060   0.00000  -0.00064   2.86383
   R14        2.77729  -0.00119  -0.00128   0.00000  -0.00123   2.77606
   R15        4.28068   0.00000  -0.00304   0.00000  -0.00304   4.27765
   R16        4.44502  -0.00026  -0.03244   0.00000  -0.03244   4.41258
   R17        4.36029  -0.00042   0.00606   0.00000   0.00606   4.36635
   R18        3.90256  -0.00058   0.02495   0.00000   0.02495   3.92751
   R19        3.84723   0.00024   0.01036   0.00000   0.01042   3.85765
   R20        3.91260  -0.00012  -0.01382   0.00000  -0.01384   3.89877
   R21        1.80523  -0.00112  -0.00100   0.00000  -0.00100   1.80423
   R22        1.80513  -0.00137  -0.00128   0.00000  -0.00128   1.80385
   R23        1.80273   0.00038   0.00042   0.00000   0.00042   1.80314
   R24        1.80156   0.00081   0.00067   0.00000   0.00067   1.80223
   R25        1.92143  -0.00193  -0.00210   0.00000  -0.00210   1.91933
   R26        1.92289  -0.00204  -0.00263   0.00000  -0.00263   1.92026
   R27        1.93544  -0.00036   0.00025   0.00000   0.00025   1.93568
   R28        2.27453  -0.00128   0.00022   0.00000   0.00022   2.27475
   R29        2.45684  -0.00217  -0.00143   0.00000  -0.00143   2.45541
   R30        1.81170  -0.00066  -0.00061   0.00000  -0.00061   1.81109
   R31        2.30398  -0.00183  -0.00021   0.00000  -0.00029   2.30369
   R32        2.44867  -0.00076  -0.00115   0.00000  -0.00115   2.44752
   R33        1.90487  -0.00020  -0.00059   0.00000  -0.00059   1.90428
   R34        1.91157  -0.00077  -0.00128   0.00000  -0.00128   1.91030
   R35        1.81020  -0.00042  -0.00035   0.00000  -0.00035   1.80985
    A1        1.91625  -0.00013  -0.00026   0.00000  -0.00026   1.91599
    A2        1.92794  -0.00038   0.00027   0.00000   0.00027   1.92821
    A3        1.94261   0.00001   0.00002   0.00000   0.00002   1.94263
    A4        1.87478   0.00026  -0.00133   0.00000  -0.00133   1.87345
    A5        1.90839  -0.00007  -0.00092   0.00000  -0.00092   1.90747
    A6        1.89242   0.00033   0.00219   0.00000   0.00219   1.89460
    A7        1.93162  -0.00058  -0.00006   0.00000  -0.00006   1.93155
    A8        1.92879   0.00085   0.00057   0.00000   0.00057   1.92936
    A9        1.98271   0.00042   0.00096   0.00000   0.00096   1.98366
   A10        1.86392  -0.00012  -0.00178   0.00000  -0.00178   1.86214
   A11        1.87532   0.00074   0.00106   0.00000   0.00106   1.87638
   A12        1.87648  -0.00135  -0.00093   0.00000  -0.00093   1.87555
   A13        1.94384   0.00030  -0.00004   0.00000  -0.00004   1.94381
   A14        1.89698   0.00012   0.00022   0.00000   0.00022   1.89720
   A15        1.95922  -0.00058  -0.00117   0.00000  -0.00117   1.95805
   A16        1.89714  -0.00008   0.00070   0.00000   0.00070   1.89784
   A17        1.90132   0.00003  -0.00080   0.00000  -0.00080   1.90052
   A18        1.86269   0.00022   0.00120   0.00000   0.00120   1.86389
   A19        1.91392   0.00028  -0.00185   0.00000  -0.00181   1.91211
   A20        1.99962  -0.00053  -0.00450   0.00000  -0.00455   1.99507
   A21        1.97872   0.00011  -0.00158   0.00000  -0.00167   1.97704
   A22        1.81887  -0.00002   0.00199   0.00000   0.00197   1.82083
   A23        1.87412  -0.00036   0.00284   0.00000   0.00285   1.87697
   A24        1.86805   0.00050   0.00383   0.00000   0.00399   1.87204
   A25        1.62969   0.00023  -0.00207   0.00000  -0.00208   1.62761
   A26        1.65443  -0.00008  -0.01195   0.00000  -0.01196   1.64248
   A27        1.74132   0.00040  -0.00122   0.00000  -0.00117   1.74015
   A28        1.72546   0.00018  -0.00156   0.00000  -0.00155   1.72390
   A29        1.59767  -0.00038  -0.00625   0.00000  -0.00623   1.59143
   A30        1.52654   0.00035   0.02419   0.00000   0.02424   1.55078
   A31        1.47246  -0.00025   0.01113   0.00000   0.01117   1.48363
   A32        1.56550  -0.00007  -0.00616   0.00000  -0.00621   1.55929
   A33        1.54725  -0.00004  -0.00687   0.00000  -0.00686   1.54039
   A34        1.52508   0.00012   0.00342   0.00000   0.00340   1.52848
   A35        2.81641  -0.00059   0.00194   0.00000   0.00216   2.81857
   A36        1.43538  -0.00060   0.00037   0.00000   0.00028   1.43566
   A37        1.38134   0.00002   0.00273   0.00000   0.00285   1.38419
   A38        1.94449   0.00060   0.01644   0.00000   0.01681   1.96130
   A39        2.26535  -0.00027   0.01801   0.00000   0.01832   2.28367
   A40        1.85899  -0.00033  -0.00055   0.00000  -0.00012   1.85887
   A41        2.00210  -0.00009  -0.01363   0.00000  -0.01362   1.98848
   A42        2.18550  -0.00044   0.00395   0.00000   0.00396   2.18946
   A43        1.85417   0.00045   0.00069   0.00000   0.00070   1.85487
   A44        1.92819  -0.00004   0.00006   0.00000   0.00006   1.92826
   A45        1.94483  -0.00038  -0.00137   0.00000  -0.00137   1.94346
   A46        1.96859   0.00020  -0.00122   0.00000  -0.00122   1.96737
   A47        1.87424   0.00011  -0.00018   0.00000  -0.00018   1.87406
   A48        1.88694   0.00005   0.00082   0.00000   0.00082   1.88775
   A49        1.85685   0.00006   0.00204   0.00000   0.00204   1.85889
   A50        2.10007  -0.00103   0.00303   0.00000   0.00303   2.10310
   A51        2.07342   0.00045  -0.00364   0.00000  -0.00364   2.06978
   A52        2.10967   0.00058   0.00059   0.00000   0.00059   2.11027
   A53        2.67323  -0.00165  -0.00997   0.00000  -0.00997   2.66326
   A54        2.00210  -0.00057  -0.00371   0.00000  -0.00371   1.99839
   A55        2.10805   0.00025   0.00191   0.00000   0.00201   2.11006
   A56        2.10143  -0.00011  -0.00004   0.00000  -0.00009   2.10135
   A57        2.07305  -0.00014  -0.00185   0.00000  -0.00190   2.07115
   A58        1.95197  -0.00058   0.00644   0.00000   0.00676   1.95873
   A59        1.92696  -0.00002  -0.00066   0.00000  -0.00079   1.92617
   A60        1.92810   0.00020  -0.00130   0.00000  -0.00137   1.92673
   A61        1.94669   0.00051  -0.00127   0.00000  -0.00136   1.94533
   A62        1.84276   0.00006  -0.00383   0.00000  -0.00393   1.83883
   A63        1.86366  -0.00014   0.00016   0.00000   0.00022   1.86388
   A64        2.00289  -0.00014   0.00759   0.00000   0.00775   2.01064
   A65        1.98139  -0.00042   0.00016   0.00000   0.00016   1.98155
   A66        3.10215  -0.00002   0.00906   0.00000   0.00909   3.11124
   A67        3.28412   0.00014  -0.01402   0.00000  -0.01403   3.27009
   A68        3.10790   0.00019   0.00033   0.00000   0.00034   3.10824
   A69        3.18811  -0.00037  -0.01519   0.00000  -0.01524   3.17287
    D1        1.01753  -0.00014   0.03031   0.00000   0.03031   1.04784
    D2       -1.04359  -0.00016   0.03220   0.00000   0.03220  -1.01138
    D3        3.12885   0.00068   0.03232   0.00000   0.03232  -3.12202
    D4       -1.04690  -0.00015   0.03195   0.00000   0.03195  -1.01496
    D5       -3.10802  -0.00017   0.03384   0.00000   0.03384  -3.07418
    D6        1.06442   0.00067   0.03395   0.00000   0.03395   1.09837
    D7        3.13303  -0.00032   0.02899   0.00000   0.02899  -3.12116
    D8        1.07192  -0.00034   0.03088   0.00000   0.03088   1.10280
    D9       -1.03883   0.00050   0.03100   0.00000   0.03100  -1.00783
   D10        1.20453  -0.00027  -0.02020   0.00000  -0.02020   1.18433
   D11       -0.87747  -0.00014  -0.01913   0.00000  -0.01913  -0.89660
   D12       -2.96464  -0.00009  -0.01995   0.00000  -0.01995  -2.98458
   D13       -0.89755   0.00002  -0.01936   0.00000  -0.01936  -0.91691
   D14       -2.97956   0.00015  -0.01828   0.00000  -0.01828  -2.99784
   D15        1.21646   0.00020  -0.01910   0.00000  -0.01910   1.19735
   D16       -2.90584  -0.00012  -0.01927   0.00000  -0.01927  -2.92511
   D17        1.29534   0.00001  -0.01819   0.00000  -0.01819   1.27714
   D18       -0.79183   0.00006  -0.01901   0.00000  -0.01901  -0.81084
   D19        2.05881   0.00051   0.02557   0.00000   0.02557   2.08438
   D20       -1.09018   0.00034   0.02298   0.00000   0.02298  -1.06720
   D21       -2.08176   0.00057   0.02689   0.00000   0.02689  -2.05487
   D22        1.05243   0.00040   0.02430   0.00000   0.02430   1.07673
   D23       -0.08105   0.00013   0.02489   0.00000   0.02489  -0.05616
   D24        3.05314  -0.00004   0.02230   0.00000   0.02230   3.07544
   D25       -3.06648   0.00009  -0.00810   0.00000  -0.00809  -3.07458
   D26       -1.02889  -0.00007  -0.00966   0.00000  -0.00970  -1.03860
   D27        1.12240   0.00028  -0.00938   0.00000  -0.00934   1.11306
   D28        1.12715  -0.00007  -0.00908   0.00000  -0.00908   1.11807
   D29       -3.11845  -0.00023  -0.01064   0.00000  -0.01069  -3.12914
   D30       -0.96716   0.00012  -0.01036   0.00000  -0.01032  -0.97748
   D31       -0.92916  -0.00007  -0.01001   0.00000  -0.01000  -0.93916
   D32        1.10844  -0.00023  -0.01157   0.00000  -0.01161   1.09682
   D33       -3.02346   0.00012  -0.01129   0.00000  -0.01125  -3.03471
   D34        2.48347   0.00007  -0.02648   0.00000  -0.02646   2.45701
   D35       -0.69745  -0.00003  -0.02581   0.00000  -0.02581  -0.72326
   D36       -1.70831   0.00011  -0.02990   0.00000  -0.02989  -1.73820
   D37        1.39395   0.00001  -0.02923   0.00000  -0.02923   1.36472
   D38        0.27383  -0.00010  -0.02421   0.00000  -0.02415   0.24968
   D39       -2.90708  -0.00020  -0.02354   0.00000  -0.02349  -2.93058
   D40       -2.67779   0.00042   0.05232   0.00000   0.05233  -2.62546
   D41        1.42680   0.00020   0.04974   0.00000   0.04972   1.47652
   D42       -0.63066   0.00026   0.05074   0.00000   0.05078  -0.57988
   D43        1.48858   0.00025   0.05367   0.00000   0.05368   1.54227
   D44       -0.69002   0.00003   0.05108   0.00000   0.05108  -0.63894
   D45       -2.74748   0.00009   0.05208   0.00000   0.05213  -2.69535
   D46       -0.45580   0.00020   0.04831   0.00000   0.04830  -0.40750
   D47       -2.63440  -0.00002   0.04572   0.00000   0.04569  -2.58871
   D48        1.59132   0.00005   0.04673   0.00000   0.04675   1.63807
   D49        0.04505  -0.00006  -0.05356   0.00000  -0.05364  -0.00859
   D50       -2.33530  -0.00001  -0.11061   0.00000  -0.11050  -2.44580
   D51        1.78834   0.00032  -0.05523   0.00000  -0.05527   1.73307
   D52       -0.59201   0.00038  -0.11228   0.00000  -0.11213  -0.70414
   D53       -1.67819  -0.00026  -0.05334   0.00000  -0.05343  -1.73162
   D54        2.22465  -0.00020  -0.11038   0.00000  -0.11029   2.11436
   D55       -3.06285  -0.00025  -0.05389   0.00000  -0.05398  -3.11683
   D56        0.83999  -0.00019  -0.11094   0.00000  -0.11084   0.72915
   D57        0.30800  -0.00006  -0.08057   0.00000  -0.08054   0.22746
   D58        2.69645  -0.00019  -0.10094   0.00000  -0.10088   2.59557
   D59       -2.13699   0.00016  -0.12268   0.00000  -0.12283  -2.25981
   D60        0.25146   0.00003  -0.14306   0.00000  -0.14317   0.10829
   D61        0.25443  -0.00005  -0.02471   0.00000  -0.02469   0.22974
   D62        2.60290   0.00005  -0.03766   0.00000  -0.03766   2.56524
   D63       -1.48705  -0.00045  -0.02301   0.00000  -0.02298  -1.51002
   D64        0.86143  -0.00035  -0.03596   0.00000  -0.03595   0.82548
   D65        1.97848   0.00013  -0.02655   0.00000  -0.02658   1.95190
   D66       -1.95623   0.00023  -0.03950   0.00000  -0.03955  -1.99578
   D67       -2.92253   0.00015  -0.02362   0.00000  -0.02352  -2.94604
   D68       -0.57405   0.00025  -0.03658   0.00000  -0.03649  -0.61054
   D69        1.69708   0.00014   0.02785   0.00000   0.02785   1.72493
   D70        0.06186  -0.00004   0.03106   0.00000   0.03108   0.09295
   D71       -2.93135   0.00005   0.01466   0.00000   0.01465  -2.91670
   D72       -1.45009  -0.00010  -0.02636   0.00000  -0.02634  -1.47643
   D73       -1.40597   0.00018   0.01895   0.00000   0.01892  -1.38705
   D74       -2.71095  -0.00013  -0.05161   0.00000  -0.05159  -2.76254
   D75       -0.54335  -0.00021  -0.04859   0.00000  -0.04857  -0.59192
   D76        1.47445  -0.00009  -0.05120   0.00000  -0.05121   1.42324
   D77       -1.08741   0.00014  -0.04996   0.00000  -0.04994  -1.13734
   D78        1.08019   0.00006  -0.04694   0.00000  -0.04691   1.03328
   D79        3.09800   0.00018  -0.04955   0.00000  -0.04956   3.04844
   D80        1.92045  -0.00004  -0.03849   0.00000  -0.03846   1.88199
   D81       -2.19514  -0.00012  -0.03547   0.00000  -0.03544  -2.23058
   D82       -0.17733   0.00000  -0.03808   0.00000  -0.03808  -0.21542
   D83        0.43621   0.00011   0.00245   0.00000   0.00246   0.43866
   D84        2.60380   0.00003   0.00547   0.00000   0.00548   2.60929
   D85       -1.66158   0.00015   0.00286   0.00000   0.00284  -1.65874
   D86        0.39169  -0.00018  -0.04321   0.00000  -0.04317   0.34852
   D87        2.55929  -0.00026  -0.04018   0.00000  -0.04014   2.51915
   D88       -1.70609  -0.00013  -0.04279   0.00000  -0.04279  -1.74888
   D89        1.29504   0.00034   0.05324   0.00000   0.05327   1.34831
   D90       -1.80497  -0.00001   0.03862   0.00000   0.03861  -1.76636
   D91        2.90654   0.00005   0.04533   0.00000   0.04536   2.95190
   D92       -0.24940  -0.00007   0.03087   0.00000   0.03086  -0.21854
   D93        1.88553  -0.00078  -0.04417   0.00000  -0.04417   1.84137
   D94       -1.24850  -0.00060  -0.04149   0.00000  -0.04149  -1.29000
   D95       -0.02397   0.00046   0.01322   0.00000   0.01322  -0.01075
   D96        3.11018   0.00028   0.01063   0.00000   0.01063   3.12081
   D97        0.04821   0.00022  -0.01094   0.00000  -0.01090   0.03731
   D98       -3.05469   0.00032  -0.01164   0.00000  -0.01159  -3.06627
   D99        0.04441   0.00001  -0.00039   0.00000  -0.00038   0.04402
   D100      -3.13573  -0.00008   0.00035   0.00000   0.00034  -3.13539
         Item               Value     Threshold  Converged?
 Maximum Force            0.002173     0.000450     NO 
 RMS     Force            0.000501     0.000300     NO 
 Maximum Displacement     0.218357     0.001800     NO 
 RMS     Displacement     0.044975     0.001200     NO 
 Predicted change in Energy=-8.196700D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar 23 20:53:32 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.568153   -1.365568   -0.429096
      2          6           0        3.200258   -1.300549    0.233511
      3          1           0        4.908997   -2.393200   -0.466253
      4          1           0        5.294617   -0.805198    0.145902
      5          1           0        4.538312   -0.961532   -1.434746
      6          1           0        3.246257   -1.688207    1.245759
      7          6           0       -4.179088   -1.299437   -0.176352
      8          6           0       -2.874932   -0.754468    0.392281
      9          1           0       -4.086988   -1.521156   -1.234776
     10          1           0       -4.954124   -0.554694   -0.043028
     11          1           0       -4.510666   -2.193562    0.342539
     12          1           0       -2.978988   -0.606851    1.465290
     13         29           0       -0.452004    0.779362   -0.216670
     14         17           0       -0.381160    3.037268   -0.361144
     15          8           0       -0.476527    0.796597    2.118175
     16          8           0       -0.509073    0.468792   -2.505566
     17          1           0       -0.295031    1.251355   -3.007808
     18          1           0       -0.118929   -0.264542   -2.974125
     19          1           0       -0.445621    1.681457    2.475428
     20          1           0       -0.037503    0.233034    2.751290
     21          7           0        2.220904   -2.146681   -0.504740
     22          6           0        2.626160    0.100498    0.307353
     23          8           0        1.584153    0.363114   -0.235097
     24          8           0        3.276694    1.004549    0.976530
     25          1           0        4.085014    0.691499    1.385345
     26          1           0        2.456188   -3.129894   -0.407220
     27          1           0        2.220933   -1.931703   -1.497898
     28          1           0        1.258961   -2.014716   -0.178427
     29          6           0       -1.693913   -1.694280    0.255839
     30          7           0       -2.478250    0.532185   -0.195265
     31          8           0       -0.585554   -1.270351   -0.023324
     32          8           0       -1.836642   -2.962489    0.476614
     33          1           0       -2.736759   -3.215669    0.683842
     34          1           0       -2.937297    1.291884    0.281809
     35          1           0       -2.764061    0.580251   -1.163714
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.521320   0.000000
     3  H    1.083321   2.145542   0.000000
     4  H    1.082768   2.153924   1.745047   0.000000
     5  H    1.084189   2.165272   1.767784   1.759229   0.000000
     6  H    2.157926   1.084915   2.488514   2.487000   3.063098
     7  C    8.751142   7.390719   9.158256   9.492060   8.814238
     8  C    7.513163   6.101749   8.000754   8.173421   7.637871
     9  H    8.693951   7.436967   9.070768   9.509647   8.645748
    10  H    9.564535   8.193090  10.041931  10.253543   9.602538
    11  H    9.149096   7.763228   9.456429   9.905039   9.303797
    12  H    7.818165   6.338894   8.315180   8.380494   8.065098
    13  Cu   5.463316   4.227020   6.234402   5.972097   5.423805
    14  Cl   6.624596   5.656573   7.582004   6.872851   6.429947
    15  O    6.050814   4.633435   6.771850   6.305689   6.392408
    16  O    5.784015   4.938851   6.457963   6.506624   5.354304
    17  H    6.094965   5.406978   6.842821   6.739396   5.543699
    18  H    5.445932   4.730671   6.008382   6.271632   4.954329
    19  H    6.546645   5.216415   7.343586   6.675364   6.863996
    20  H    5.820864   4.378833   6.458913   6.024739   6.315692
    21  N    2.474962   1.489996   2.699647   3.416229   2.764031
    22  C    2.542251   1.515906   3.468190   2.822590   2.796272
    23  O    3.454017   2.366255   4.324961   3.908665   3.452665
    24  O    3.043206   2.423096   4.036178   2.834985   3.357291
    25  H    2.785165   2.465313   3.690899   2.288987   3.300137
    26  H    2.752040   2.076218   2.561733   3.710369   3.176924
    27  H    2.640509   2.086914   2.915983   3.663144   2.513058
    28  H    3.381565   2.109114   3.680877   4.225476   3.666289
    29  C    6.307984   4.910034   6.678947   7.045716   6.498894
    30  N    7.301229   5.982325   7.950015   7.894457   7.280085
    31  O    5.170533   3.794633   5.625572   5.900967   5.323671
    32  O    6.662722   5.309567   6.834964   7.457756   6.949616
    33  H    7.617299   6.254490   7.775394   8.402545   7.905454
    34  H    7.993699   6.662779   8.700792   8.495919   7.994321
    35  H    7.621498   6.408021   8.258552   8.281114   7.468279
                    6          7          8          9         10
     6  H    0.000000
     7  C    7.570290   0.000000
     8  C    6.250540   1.523535   0.000000
     9  H    7.743219   1.085313   2.168918   0.000000
    10  H    8.378071   1.083097   2.133646   1.762452   0.000000
    11  H    7.825666   1.085657   2.179241   1.766226   1.741035
    12  H    6.322279   2.148233   1.088103   3.058427   2.485741
    13  Cu   4.680249   4.267809   2.931558   4.420637   4.698824
    14  Cl   6.170122   5.767618   4.600414   5.939328   5.823692
    15  O    4.560098   4.833960   3.337193   5.445152   5.152248
    16  O    5.729537   4.692642   3.935882   4.286756   5.183637
    17  H    6.266944   5.441469   4.715911   5.020896   5.810239
    18  H    5.582000   5.038197   4.378158   4.511086   5.661680
    19  H    5.147494   5.464105   4.021788   6.105890   5.627574
    20  H    4.091561   5.298328   3.819828   5.946783   5.709807
    21  N    2.079854   6.464175   5.358213   6.380732   7.364009
    22  C    2.112958   6.964567   5.567781   7.076318   7.616610
    23  O    3.027119   5.998539   4.639615   6.059015   6.605175
    24  O    2.706353   7.888357   6.424795   8.092766   8.439023
    25  H    2.527053   8.642806   7.177593   8.862420   9.235760
    26  H    2.331311   6.886999   5.890899   6.788670   7.853472
    27  H    2.939087   6.565555   5.561160   6.326741   7.449446
    28  H    2.466629   5.484889   4.359243   5.471622   6.383763
    29  C    5.038379   2.553191   1.515476   2.824661   3.466548
    30  N    6.306875   2.499610   1.469028   2.807994   2.708216
    31  O    4.058072   3.596909   2.383299   3.713564   4.426846
    32  O    5.296342   2.946042   2.441417   3.173382   3.973186
    33  H    6.200433   2.547977   2.482259   2.894060   3.539185
    34  H    6.931558   2.909794   2.050280   3.396323   2.753718
    35  H    6.861150   2.551551   2.053019   2.484169   2.709320
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.474724   0.000000
    13  Cu   5.061989   3.337099   0.000000
    14  Cl   6.701460   4.833651   2.263632   0.000000
    15  O    5.326181   2.942488   2.335037   3.343160   0.000000
    16  O    5.586822   4.798457   2.310575   3.348428   4.635460
    17  H    6.392484   5.537614   2.835114   3.194015   5.149315
    18  H    5.831700   5.292025   2.967193   4.218813   5.213963
    19  H    6.007460   3.560152   2.839226   3.144601   0.954758
    20  H    5.630243   3.318364   3.046156   4.203459   0.954558
    21  N    6.784845   5.769834   3.973556   5.802127   4.776893
    22  C    7.496548   5.767049   3.195395   4.256228   3.659276
    23  O    6.634537   4.965321   2.078349   3.321060   3.157879
    24  O    8.442324   6.478353   3.921431   4.393314   3.928520
    25  H    9.126704   7.182773   4.812348   5.338498   4.621227
    26  H    7.069364   6.277992   4.876081   6.788708   5.513236
    27  H    6.983567   6.129837   4.016965   5.723090   5.272182
    28  H    5.795860   4.758582   3.276543   5.314689   4.023653
    29  C    2.861974   2.072846   2.807936   4.948892   3.339878
    30  N    3.442331   2.074991   2.041379   3.271199   3.070636
    31  O    4.048788   2.895641   2.063138   4.325676   2.978284
    32  O    2.785612   2.798476   4.049607   6.230357   4.321500
    33  H    2.075557   2.734093   4.689488   6.763139   4.823301
    34  H    3.824593   2.237758   2.586087   3.161264   3.110135
    35  H    3.607418   2.892588   2.506421   3.515575   4.006295
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954183   0.000000
    18  H    0.953698   1.526463   0.000000
    19  H    5.126878   5.502140   5.795797   0.000000
    20  H    5.283227   5.854102   5.747572   1.529899   0.000000
    21  N    4.277474   4.913444   3.887819   5.535919   4.622248
    22  C    4.228219   4.565975   4.293818   4.078704   3.617388
    23  O    3.089950   3.465289   3.285835   3.633863   3.400764
    24  O    5.171466   5.356592   5.361765   4.069463   3.837826
    25  H    6.024485   6.228807   6.131243   4.763922   4.367051
    26  H    5.113353   5.790303   4.629306   6.315003   5.244422
    27  H    3.772361   4.329175   3.230113   5.996062   5.276573
    28  H    3.835275   4.592114   3.574580   4.859037   3.913622
    29  C    3.702443   4.613570   3.867479   4.228523   3.561671
    30  N    3.036308   3.632362   3.731385   3.547535   3.837827
    31  O    3.031830   3.917978   3.152240   3.869949   3.202968
    32  O    4.735983   5.681043   4.705004   5.243704   4.315370
    33  H    5.358186   6.288451   5.379861   5.695694   4.842920
    34  H    3.787243   4.219573   4.578948   3.342481   3.953265
    35  H    2.626397   3.153914   3.314813   4.453220   4.783506
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.423539   0.000000
    23  O    2.603312   1.203744   0.000000
    24  O    3.638557   1.299346   2.178113   0.000000
    25  H    3.886205   1.907774   2.997995   0.958390   0.000000
    26  H    1.015666   3.312845   3.604328   4.436397   4.524313
    27  H    1.016159   2.748269   2.695615   3.982336   4.320773
    28  H    1.024319   2.565023   2.400633   3.810660   4.213734
    29  C    4.013595   4.678345   3.901231   5.701755   6.353245
    30  N    5.417947   5.147231   4.066115   5.891996   6.752788
    31  O    2.979249   3.507660   2.724093   4.592584   5.258079
    32  O    4.253502   5.415454   4.823692   6.491033   7.017366
    33  H    5.209020   6.316614   5.685281   7.352382   7.892696
    34  H    6.248955   5.689650   4.644709   6.259304   7.133800
    35  H    5.720164   5.607912   4.451566   6.422724   7.308892
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.637250   0.000000
    28  H    1.652066   1.635019   0.000000
    29  C    4.441168   4.296276   3.001788   0.000000
    30  N    6.148531   5.463508   4.522581   2.403295   0.000000
    31  O    3.585732   3.238537   1.995087   1.219061   2.619351
    32  O    4.386066   4.628729   3.303045   1.295171   3.616052
    33  H    5.307021   5.566621   4.260466   1.893499   3.858246
    34  H    7.008321   6.337682   5.362276   3.234788   1.007703
    35  H    6.448911   5.592115   4.887673   2.886838   1.010886
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.162982   0.000000
    33  H    2.985302   0.957734   0.000000
    34  H    3.491253   4.398760   4.529887   0.000000
    35  H    3.077516   4.012704   4.221754   1.620484   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.29D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.579123   -1.218114    0.489068
      2          6           0       -3.218580   -1.216437   -0.191619
      3          1           0       -4.943164   -2.234535    0.578208
      4          1           0       -5.299638   -0.668026   -0.103089
      5          1           0       -4.527219   -0.768563    1.474297
      6          1           0       -3.286342   -1.649557   -1.184018
      7          6           0        4.163408   -1.371238    0.132441
      8          6           0        2.865126   -0.822536   -0.445962
      9          1           0        4.079596   -1.541242    1.201074
     10          1           0        4.953726   -0.652089   -0.044534
     11          1           0        4.467611   -2.296140   -0.347838
     12          1           0        2.958990   -0.727495   -1.525835
     13         29           0        0.486247    0.794976    0.118505
     14         17           0        0.469517    3.058202    0.157972
     15          8           0        0.481626    0.703010   -2.214716
     16          8           0        0.565062    0.589936    2.418614
     17          1           0        0.375561    1.399866    2.886126
     18          1           0        0.164007   -0.111355    2.925453
     19          1           0        0.466693    1.570780   -2.612603
     20          1           0        0.021701    0.121178   -2.815650
     21          7           0       -2.249814   -2.050300    0.574051
     22          6           0       -2.613188    0.165652   -0.337571
     23          8           0       -1.558603    0.428433    0.179919
     24          8           0       -3.251035    1.052771   -1.040757
     25          1           0       -4.071491    0.740300   -1.425108
     26          1           0       -2.509007   -3.031130    0.525373
     27          1           0       -2.232304   -1.789422    1.555996
     28          1           0       -1.289279   -1.956501    0.230826
     29          6           0        1.664492   -1.726717   -0.252053
     30          7           0        2.505796    0.499096    0.085276
     31          8           0        0.569861   -1.264101    0.019756
     32          8           0        1.775023   -3.006850   -0.414875
     33          1           0        2.666346   -3.290665   -0.620416
     34          1           0        2.976233    1.224685   -0.432097
     35          1           0        2.804870    0.585362    1.047047
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4862955      0.2948961      0.2249744
 Leave Link  202 at Tue Mar 23 20:53:32 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1979.1009270593 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2674
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.57D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     191
 GePol: Fraction of low-weight points (<1% of avg)   =       7.14%
 GePol: Cavity surface area                          =    351.862 Ang**2
 GePol: Cavity volume                                =    366.448 Ang**3
 Leave Link  301 at Tue Mar 23 20:53:32 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  7.80D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   538   538   538   538   538 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar 23 20:53:33 2021, MaxMem=   805306368 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar 23 20:53:33 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/jdb488/Gau-12300.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996    0.001621    0.002099   -0.000589 Ang=   0.31 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999990   -0.002740   -0.003541    0.000827 Ang=  -0.52 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.79D-01
 Max alpha theta=  1.982 degrees.
 Max  beta theta=  2.207 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Leave Link  401 at Tue Mar 23 20:53:35 2021, MaxMem=   805306368 cpu:         7.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21450828.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.04D-14 for   2669.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.94D-15 for   2090    261.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.04D-14 for   2669.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.28D-11 for   2462   2272.
 E= -2901.19641382125    
 DIIS: error= 6.09D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.19641382125     IErMin= 1 ErrMin= 6.09D-05
 ErrMax= 6.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-05 BMatP= 2.31D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   102.824 Goal=   None    Shift=    0.000
 Gap=   323.082 Goal=   None    Shift=    0.000
 RMSDP=6.61D-05 MaxDP=1.07D-02              OVMax= 5.15D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.19D-05    CP:  1.00D+00
 E= -2901.19642017642     Delta-E=       -0.000006355167 Rises=F Damp=F
 DIIS: error= 3.23D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.19642017642     IErMin= 2 ErrMin= 3.23D-05
 ErrMax= 3.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-06 BMatP= 2.31D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D+00 0.863D+00
 Coeff:      0.137D+00 0.863D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.33D-06 MaxDP=2.94D-04 DE=-6.36D-06 OVMax= 2.23D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.27D-06    CP:  1.00D+00  1.01D+00
 E= -2901.19642038466     Delta-E=       -0.000000208237 Rises=F Damp=F
 DIIS: error= 2.86D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.19642038466     IErMin= 3 ErrMin= 2.86D-05
 ErrMax= 2.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 2.81D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.302D-01 0.452D+00 0.578D+00
 Coeff:     -0.302D-01 0.452D+00 0.578D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.28D-06 MaxDP=3.19D-04 DE=-2.08D-07 OVMax= 9.55D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.13D-06    CP:  1.00D+00  1.04D+00  7.43D-01
 E= -2901.19642069572     Delta-E=       -0.000000311068 Rises=F Damp=F
 DIIS: error= 2.56D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.19642069572     IErMin= 4 ErrMin= 2.56D-06
 ErrMax= 2.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 1.90D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.127D-01 0.119D+00 0.183D+00 0.710D+00
 Coeff:     -0.127D-01 0.119D+00 0.183D+00 0.710D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.12D-07 MaxDP=3.52D-05 DE=-3.11D-07 OVMax= 1.49D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.72D-07    CP:  1.00D+00  1.04D+00  7.62D-01  1.08D+00
 E= -2901.19642069881     Delta-E=       -0.000000003083 Rises=F Damp=F
 DIIS: error= 1.99D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.19642069881     IErMin= 5 ErrMin= 1.99D-06
 ErrMax= 1.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-09 BMatP= 2.45D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.194D-02-0.101D-01 0.766D-02 0.394D+00 0.611D+00
 Coeff:     -0.194D-02-0.101D-01 0.766D-02 0.394D+00 0.611D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.51D-07 MaxDP=1.96D-05 DE=-3.08D-09 OVMax= 1.08D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.23D-07    CP:  1.00D+00  1.04D+00  7.62D-01  1.15D+00  1.00D+00
 E= -2901.19642070033     Delta-E=       -0.000000001522 Rises=F Damp=F
 DIIS: error= 1.09D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.19642070033     IErMin= 6 ErrMin= 1.09D-06
 ErrMax= 1.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-10 BMatP= 9.78D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.589D-03-0.164D-01-0.161D-01 0.588D-01 0.247D+00 0.726D+00
 Coeff:      0.589D-03-0.164D-01-0.161D-01 0.588D-01 0.247D+00 0.726D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.46D-08 MaxDP=6.73D-06 DE=-1.52D-09 OVMax= 1.07D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.08D-08    CP:  1.00D+00  1.04D+00  7.67D-01  1.17D+00  1.03D+00
                    CP:  1.05D+00
 E= -2901.19642070100     Delta-E=       -0.000000000672 Rises=F Damp=F
 DIIS: error= 9.60D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.19642070100     IErMin= 7 ErrMin= 9.60D-07
 ErrMax= 9.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-10 BMatP= 9.07D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.550D-03-0.754D-02-0.942D-02-0.176D-01 0.525D-01 0.374D+00
 Coeff-Com:  0.608D+00
 Coeff:      0.550D-03-0.754D-02-0.942D-02-0.176D-01 0.525D-01 0.374D+00
 Coeff:      0.608D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.73D-08 MaxDP=2.71D-06 DE=-6.72D-10 OVMax= 8.39D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.97D-08    CP:  1.00D+00  1.04D+00  7.69D-01  1.18D+00  1.07D+00
                    CP:  1.09D+00  1.21D+00
 E= -2901.19642070128     Delta-E=       -0.000000000277 Rises=F Damp=F
 DIIS: error= 9.13D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.19642070128     IErMin= 8 ErrMin= 9.13D-07
 ErrMax= 9.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-10 BMatP= 3.97D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.175D-03 0.654D-02 0.598D-02-0.299D-01-0.111D+00-0.288D+00
 Coeff-Com:  0.637D-01 0.135D+01
 Coeff:     -0.175D-03 0.654D-02 0.598D-02-0.299D-01-0.111D+00-0.288D+00
 Coeff:      0.637D-01 0.135D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.98D-08 MaxDP=6.03D-06 DE=-2.77D-10 OVMax= 1.87D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.29D-08    CP:  1.00D+00  1.04D+00  7.68D-01  1.18D+00  1.09D+00
                    CP:  1.23D+00  1.67D+00  2.62D+00
 E= -2901.19642070190     Delta-E=       -0.000000000618 Rises=F Damp=F
 DIIS: error= 7.73D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.19642070190     IErMin= 9 ErrMin= 7.73D-07
 ErrMax= 7.73D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-10 BMatP= 2.50D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.880D-03 0.131D-01 0.159D-01 0.200D-01-0.942D-01-0.653D+00
 Coeff-Com: -0.827D+00 0.176D+00 0.235D+01
 Coeff:     -0.880D-03 0.131D-01 0.159D-01 0.200D-01-0.942D-01-0.653D+00
 Coeff:     -0.827D+00 0.176D+00 0.235D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.29D-07 MaxDP=1.61D-05 DE=-6.18D-10 OVMax= 5.00D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.93D-08    CP:  1.00D+00  1.04D+00  7.69D-01  1.18D+00  1.15D+00
                    CP:  1.38D+00  2.96D+00  3.00D+00  3.00D+00
 E= -2901.19642070316     Delta-E=       -0.000000001264 Rises=F Damp=F
 DIIS: error= 4.91D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.19642070316     IErMin=10 ErrMin= 4.91D-07
 ErrMax= 4.91D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-11 BMatP= 1.88D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.164D-03-0.120D-02 0.186D-03 0.311D-01 0.682D-01 0.404D-01
 Coeff-Com: -0.258D+00-0.125D+01 0.804D+00 0.157D+01
 Coeff:     -0.164D-03-0.120D-02 0.186D-03 0.311D-01 0.682D-01 0.404D-01
 Coeff:     -0.258D+00-0.125D+01 0.804D+00 0.157D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.39D-07 MaxDP=1.69D-05 DE=-1.26D-09 OVMax= 5.22D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.97D-08    CP:  1.00D+00  1.04D+00  7.70D-01  1.19D+00  1.19D+00
                    CP:  1.54D+00  3.00D+00  3.00D+00  3.00D+00  2.15D+00
 E= -2901.19642070402     Delta-E=       -0.000000000859 Rises=F Damp=F
 DIIS: error= 3.17D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.19642070402     IErMin=11 ErrMin= 3.17D-07
 ErrMax= 3.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-11 BMatP= 8.21D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-03-0.351D-02-0.368D-02 0.992D-02 0.459D-01 0.176D+00
 Coeff-Com:  0.543D-01-0.579D+00-0.162D+00 0.685D+00 0.777D+00
 Coeff:      0.130D-03-0.351D-02-0.368D-02 0.992D-02 0.459D-01 0.176D+00
 Coeff:      0.543D-01-0.579D+00-0.162D+00 0.685D+00 0.777D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.41D-08 MaxDP=4.09D-06 DE=-8.59D-10 OVMax= 1.17D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.08D-09    CP:  1.00D+00  1.04D+00  7.70D-01  1.19D+00  1.20D+00
                    CP:  1.58D+00  3.00D+00  3.00D+00  3.00D+00  2.43D+00
                    CP:  1.22D+00
 E= -2901.19642070407     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 2.71D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.19642070407     IErMin=12 ErrMin= 2.71D-07
 ErrMax= 2.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 2.58D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.698D-04-0.763D-03-0.114D-02-0.278D-02-0.258D-02 0.482D-01
 Coeff-Com:  0.589D-01 0.893D-01-0.207D+00-0.120D+00 0.222D+00 0.915D+00
 Coeff:      0.698D-04-0.763D-03-0.114D-02-0.278D-02-0.258D-02 0.482D-01
 Coeff:      0.589D-01 0.893D-01-0.207D+00-0.120D+00 0.222D+00 0.915D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.25D-08 MaxDP=1.74D-06 DE=-5.09D-11 OVMax= 4.47D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.00D-09    CP:  1.00D+00  1.04D+00  7.70D-01  1.19D+00  1.20D+00
                    CP:  1.60D+00  3.00D+00  3.00D+00  3.00D+00  2.52D+00
                    CP:  1.28D+00  1.52D+00
 E= -2901.19642070397     Delta-E=        0.000000000103 Rises=F Damp=F
 DIIS: error= 2.48D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2901.19642070407     IErMin=13 ErrMin= 2.48D-07
 ErrMax= 2.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 1.29D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.860D-04 0.233D-02 0.246D-02-0.679D-02-0.288D-01-0.119D+00
 Coeff-Com: -0.266D-01 0.362D+00 0.124D+00-0.454D+00-0.543D+00-0.123D-01
 Coeff-Com:  0.170D+01
 Coeff:     -0.860D-04 0.233D-02 0.246D-02-0.679D-02-0.288D-01-0.119D+00
 Coeff:     -0.266D-01 0.362D+00 0.124D+00-0.454D+00-0.543D+00-0.123D-01
 Coeff:      0.170D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.83D-08 MaxDP=2.69D-06 DE= 1.03D-10 OVMax= 6.52D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.50D-09    CP:  1.00D+00  1.04D+00  7.70D-01  1.19D+00  1.20D+00
                    CP:  1.62D+00  3.00D+00  3.00D+00  3.00D+00  2.61D+00
                    CP:  1.37D+00  2.56D+00  2.48D+00
 E= -2901.19642070409     Delta-E=       -0.000000000124 Rises=F Damp=F
 DIIS: error= 2.09D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.19642070409     IErMin=14 ErrMin= 2.09D-07
 ErrMax= 2.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-12 BMatP= 1.01D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-03 0.176D-02 0.220D-02-0.627D-03-0.977D-02-0.101D+00
 Coeff-Com: -0.620D-01 0.780D-01 0.249D+00-0.948D-01-0.453D+00-0.856D+00
 Coeff-Com:  0.733D+00 0.151D+01
 Coeff:     -0.103D-03 0.176D-02 0.220D-02-0.627D-03-0.977D-02-0.101D+00
 Coeff:     -0.620D-01 0.780D-01 0.249D+00-0.948D-01-0.453D+00-0.856D+00
 Coeff:      0.733D+00 0.151D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.51D-08 MaxDP=3.70D-06 DE=-1.24D-10 OVMax= 8.85D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.36D-08    CP:  1.00D+00  1.04D+00  7.70D-01  1.19D+00  1.21D+00
                    CP:  1.65D+00  3.00D+00  3.00D+00  3.00D+00  2.72D+00
                    CP:  1.49D+00  3.00D+00  3.00D+00  2.41D+00
 E= -2901.19642070418     Delta-E=       -0.000000000092 Rises=F Damp=F
 DIIS: error= 1.54D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.19642070418     IErMin=15 ErrMin= 1.54D-07
 ErrMax= 1.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-12 BMatP= 7.75D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.545D-04-0.241D-02-0.225D-02 0.110D-01 0.394D-01 0.113D+00
 Coeff-Com: -0.384D-02-0.522D+00-0.276D-01 0.675D+00 0.590D+00-0.609D+00
 Coeff-Com: -0.241D+01 0.112D+01 0.202D+01
 Coeff:      0.545D-04-0.241D-02-0.225D-02 0.110D-01 0.394D-01 0.113D+00
 Coeff:     -0.384D-02-0.522D+00-0.276D-01 0.675D+00 0.590D+00-0.609D+00
 Coeff:     -0.241D+01 0.112D+01 0.202D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.26D-08 MaxDP=7.74D-06 DE=-9.19D-11 OVMax= 1.84D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.19D-08    CP:  1.00D+00  1.04D+00  7.71D-01  1.20D+00  1.22D+00
                    CP:  1.69D+00  3.00D+00  3.00D+00  3.00D+00  2.94D+00
                    CP:  1.73D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19642070407     Delta-E=        0.000000000109 Rises=F Damp=F
 DIIS: error= 4.25D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2901.19642070418     IErMin=16 ErrMin= 4.25D-08
 ErrMax= 4.25D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-13 BMatP= 4.87D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.416D-04-0.110D-02-0.116D-02 0.308D-02 0.134D-01 0.529D-01
 Coeff-Com:  0.209D-01-0.152D+00-0.778D-01 0.190D+00 0.296D+00 0.916D-01
 Coeff-Com: -0.881D+00-0.102D+00 0.559D+00 0.990D+00
 Coeff:      0.416D-04-0.110D-02-0.116D-02 0.308D-02 0.134D-01 0.529D-01
 Coeff:      0.209D-01-0.152D+00-0.778D-01 0.190D+00 0.296D+00 0.916D-01
 Coeff:     -0.881D+00-0.102D+00 0.559D+00 0.990D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.51D-08 MaxDP=2.16D-06 DE= 1.09D-10 OVMax= 5.13D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.02D-09    CP:  1.00D+00  1.04D+00  7.71D-01  1.20D+00  1.23D+00
                    CP:  1.70D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.80D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.46D+00
 E= -2901.19642070417     Delta-E=       -0.000000000094 Rises=F Damp=F
 DIIS: error= 1.38D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -2901.19642070418     IErMin=17 ErrMin= 1.38D-08
 ErrMax= 1.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-13 BMatP= 8.03D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.555D-05 0.391D-03 0.332D-03-0.222D-02-0.722D-02-0.200D-01
 Coeff-Com:  0.980D-02 0.103D+00-0.989D-02-0.141D+00-0.832D-01 0.192D+00
 Coeff-Com:  0.412D+00-0.321D+00-0.387D+00 0.216D+00 0.104D+01
 Coeff:     -0.555D-05 0.391D-03 0.332D-03-0.222D-02-0.722D-02-0.200D-01
 Coeff:      0.980D-02 0.103D+00-0.989D-02-0.141D+00-0.832D-01 0.192D+00
 Coeff:      0.412D+00-0.321D+00-0.387D+00 0.216D+00 0.104D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.89D-09 MaxDP=6.43D-07 DE=-9.37D-11 OVMax= 1.54D-06

 Error on total polarization charges =  0.01198
 SCF Done:  E(UBHandHLYP) =  -2901.19642070     A.U. after   17 cycles
            NFock= 17  Conv=0.49D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896892650899D+03 PE=-1.081173442109D+04 EE= 3.034544422428D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar 23 21:14:02 2021, MaxMem=   805306368 cpu:      4903.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     256
 Leave Link  701 at Tue Mar 23 21:14:11 2021, MaxMem=   805306368 cpu:        35.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar 23 21:14:11 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar 23 21:16:37 2021, MaxMem=   805306368 cpu:       582.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.62149655D+00-7.33318222D+00-3.11607890D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000181277   -0.000067404    0.000225193
      2        6           0.000194319    0.000413712    0.000144734
      3        1          -0.000178466    0.000336566   -0.000093610
      4        1          -0.000038270    0.000099037    0.000131365
      5        1          -0.000108208   -0.000276662    0.000043993
      6        1           0.000102271   -0.000452706   -0.000317668
      7        6           0.000454449   -0.000131248    0.000180598
      8        6          -0.000039199    0.000100524   -0.000258571
      9        1          -0.000037773   -0.000035289    0.000349771
     10        1           0.000016311    0.000045914   -0.000017166
     11        1           0.000284678    0.000313045   -0.000167068
     12        1           0.000060125    0.000134830   -0.000563472
     13       29           0.000236474   -0.000390095    0.000596597
     14       17          -0.000034088   -0.000019326   -0.000142765
     15        8          -0.000035745    0.000256311    0.000335846
     16        8           0.000062399    0.000337542    0.000190634
     17        1          -0.000055964    0.000226570    0.000002324
     18        1           0.000147245   -0.000570751    0.000134301
     19        1           0.000174062   -0.000634755    0.000009831
     20        1          -0.000043732    0.000331595   -0.000689622
     21        7          -0.000379852   -0.000268750   -0.000281482
     22        6          -0.001204425   -0.000111993    0.000154864
     23        8           0.000842219    0.000466500   -0.000088780
     24        8          -0.000212810   -0.000551505   -0.000341526
     25        1          -0.000217238    0.000088812   -0.000228273
     26        1          -0.000250494    0.000829195   -0.000078823
     27        1           0.000001242   -0.000046840    0.000836678
     28        1           0.000366763   -0.000014185   -0.000343207
     29        6           0.000715457    0.000073349   -0.000358473
     30        7          -0.000400400   -0.000393835   -0.000261871
     31        8          -0.000571236   -0.000309190    0.000300862
     32        8          -0.000104003    0.000129868    0.000151357
     33        1           0.000135797    0.000284785   -0.000034182
     34        1          -0.000053421   -0.000174007    0.000079977
     35        1          -0.000009766   -0.000019613    0.000397636
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001204425 RMS     0.000326163
 Leave Link  716 at Tue Mar 23 21:16:37 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001575049 RMS     0.000312036
 Search for a local minimum.
 Step number  10 out of a maximum of  210
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .31204D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
 ITU=  0 -1  0  0  0  1  1  0  0  0
     Eigenvalues ---   -0.00048   0.00052   0.00075   0.00088   0.00104
     Eigenvalues ---    0.00168   0.00202   0.00246   0.00267   0.00313
     Eigenvalues ---    0.00424   0.00499   0.00898   0.00915   0.01143
     Eigenvalues ---    0.01271   0.01333   0.01406   0.01483   0.02021
     Eigenvalues ---    0.02180   0.02293   0.02393   0.02836   0.03000
     Eigenvalues ---    0.03112   0.03245   0.03359   0.03872   0.03951
     Eigenvalues ---    0.04277   0.04394   0.04519   0.04638   0.04727
     Eigenvalues ---    0.04744   0.04826   0.04860   0.05105   0.05247
     Eigenvalues ---    0.05360   0.05699   0.05801   0.06031   0.06607
     Eigenvalues ---    0.07235   0.07737   0.09253   0.09485   0.09626
     Eigenvalues ---    0.10512   0.12131   0.12968   0.13189   0.13760
     Eigenvalues ---    0.13799   0.14772   0.15570   0.16239   0.17039
     Eigenvalues ---    0.17318   0.17648   0.18015   0.18770   0.20136
     Eigenvalues ---    0.21425   0.22423   0.24120   0.25324   0.29696
     Eigenvalues ---    0.30328   0.31870   0.32467   0.33795   0.35132
     Eigenvalues ---    0.35371   0.35616   0.35811   0.35916   0.36085
     Eigenvalues ---    0.36472   0.36744   0.37877   0.41201   0.45214
     Eigenvalues ---    0.45540   0.46514   0.47726   0.48032   0.50769
     Eigenvalues ---    0.55497   0.55775   0.57055   0.57125   0.57494
     Eigenvalues ---    0.57876   0.71356   0.81356   0.98988
 Eigenvalue     1 is  -4.83D-04 should be greater than     0.000000 Eigenvector:
                          D59       D60       D52       D56       D50
   1                   -0.29454  -0.27849  -0.26790  -0.26720  -0.26532
                          D54       A53       D93       D94       D17
   1                   -0.26317  -0.18080   0.14206   0.12804  -0.12118
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-5.47975337D-04 EMin=-4.83393704D-04
 Quartic linear search produced a step of  0.02147.
 Maximum step size (   0.071) exceeded in Quadratic search.
    -- Step size scaled by   0.583
 Iteration  1 RMS(Cart)=  0.03997459 RMS(Int)=  0.00056480
 Iteration  2 RMS(Cart)=  0.00113961 RMS(Int)=  0.00002707
 Iteration  3 RMS(Cart)=  0.00000068 RMS(Int)=  0.00002706
 ITry= 1 IFail=0 DXMaxC= 1.73D-01 DCOld= 1.00D+10 DXMaxT= 7.07D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87488  -0.00027  -0.00002   0.00018   0.00016   2.87503
    R2        2.04718  -0.00036  -0.00001  -0.00073  -0.00074   2.04644
    R3        2.04614   0.00009   0.00001   0.00013   0.00014   2.04627
    R4        2.04882  -0.00014   0.00000   0.00001   0.00001   2.04883
    R5        2.05019  -0.00013  -0.00002  -0.00049  -0.00051   2.04968
    R6        2.81568  -0.00015  -0.00005  -0.00079  -0.00084   2.81484
    R7        2.86465  -0.00049  -0.00002  -0.00105  -0.00107   2.86358
    R8        2.87906  -0.00083  -0.00002  -0.00127  -0.00128   2.87778
    R9        2.05094  -0.00034  -0.00001  -0.00023  -0.00024   2.05070
   R10        2.04676   0.00003   0.00000   0.00016   0.00016   2.04692
   R11        2.05159  -0.00043  -0.00003  -0.00052  -0.00055   2.05105
   R12        2.05622  -0.00054  -0.00003  -0.00088  -0.00091   2.05531
   R13        2.86383  -0.00021  -0.00001  -0.00041  -0.00042   2.86341
   R14        2.77606  -0.00081  -0.00003  -0.00096  -0.00099   2.77507
   R15        4.27765  -0.00001  -0.00007   0.00105   0.00099   4.27863
   R16        4.41258  -0.00034  -0.00070  -0.00572  -0.00641   4.40617
   R17        4.36635  -0.00033   0.00013  -0.00308  -0.00295   4.36340
   R18        3.92751  -0.00096   0.00054  -0.00184  -0.00131   3.92620
   R19        3.85765  -0.00009   0.00022   0.00088   0.00111   3.85875
   R20        3.89877  -0.00014  -0.00030  -0.00048  -0.00078   3.89799
   R21        1.80423  -0.00058  -0.00002  -0.00066  -0.00068   1.80355
   R22        1.80385  -0.00067  -0.00003  -0.00079  -0.00082   1.80303
   R23        1.80314   0.00017   0.00001   0.00009   0.00010   1.80324
   R24        1.80223   0.00043   0.00001   0.00032   0.00033   1.80256
   R25        1.91933  -0.00086  -0.00005  -0.00073  -0.00078   1.91855
   R26        1.92026  -0.00083  -0.00006  -0.00136  -0.00141   1.91885
   R27        1.93568  -0.00045   0.00001  -0.00069  -0.00068   1.93500
   R28        2.27475  -0.00158   0.00000   0.00015   0.00015   2.27490
   R29        2.45541  -0.00084  -0.00003  -0.00115  -0.00118   2.45422
   R30        1.81109  -0.00030  -0.00001  -0.00019  -0.00021   1.81089
   R31        2.30369  -0.00106  -0.00001  -0.00046  -0.00046   2.30323
   R32        2.44752  -0.00040  -0.00002  -0.00061  -0.00063   2.44688
   R33        1.90428  -0.00006  -0.00001  -0.00015  -0.00016   1.90412
   R34        1.91030  -0.00038  -0.00003  -0.00059  -0.00061   1.90968
   R35        1.80985  -0.00021  -0.00001  -0.00042  -0.00043   1.80942
    A1        1.91599  -0.00002  -0.00001   0.00147   0.00146   1.91745
    A2        1.92821  -0.00012   0.00001  -0.00069  -0.00068   1.92753
    A3        1.94263  -0.00006   0.00000  -0.00177  -0.00177   1.94085
    A4        1.87345   0.00011  -0.00003   0.00186   0.00183   1.87528
    A5        1.90747  -0.00007  -0.00002  -0.00070  -0.00072   1.90675
    A6        1.89460   0.00017   0.00005  -0.00006  -0.00001   1.89459
    A7        1.93155  -0.00031   0.00000   0.00067   0.00067   1.93222
    A8        1.92936   0.00049   0.00001   0.00183   0.00184   1.93119
    A9        1.98366   0.00019   0.00002  -0.00416  -0.00414   1.97952
   A10        1.86214   0.00001  -0.00004  -0.00094  -0.00097   1.86117
   A11        1.87638   0.00039   0.00002   0.00471   0.00473   1.88111
   A12        1.87555  -0.00078  -0.00002  -0.00194  -0.00196   1.87359
   A13        1.94381   0.00009   0.00000   0.00248   0.00248   1.94628
   A14        1.89720  -0.00002   0.00000  -0.00062  -0.00062   1.89658
   A15        1.95805  -0.00022  -0.00003  -0.00159  -0.00161   1.95644
   A16        1.89784   0.00001   0.00002  -0.00016  -0.00014   1.89769
   A17        1.90052   0.00002  -0.00002   0.00077   0.00076   1.90127
   A18        1.86389   0.00012   0.00003  -0.00101  -0.00098   1.86291
   A19        1.91211   0.00006  -0.00004  -0.00227  -0.00231   1.90980
   A20        1.99507  -0.00024  -0.00010   0.00052   0.00043   1.99550
   A21        1.97704   0.00007  -0.00004   0.00138   0.00135   1.97839
   A22        1.82083   0.00001   0.00004   0.00016   0.00020   1.82104
   A23        1.87697  -0.00022   0.00006  -0.00106  -0.00100   1.87597
   A24        1.87204   0.00030   0.00009   0.00110   0.00117   1.87321
   A25        1.62761   0.00019  -0.00004   0.00082   0.00078   1.62840
   A26        1.64248   0.00001  -0.00026  -0.00584  -0.00609   1.63639
   A27        1.74015   0.00024  -0.00003  -0.00003  -0.00005   1.74010
   A28        1.72390   0.00005  -0.00003  -0.00058  -0.00063   1.72328
   A29        1.59143  -0.00024  -0.00013  -0.00783  -0.00796   1.58347
   A30        1.55078   0.00021   0.00052   0.00807   0.00858   1.55935
   A31        1.48363  -0.00017   0.00024   0.00746   0.00769   1.49132
   A32        1.55929  -0.00014  -0.00013  -0.00079  -0.00091   1.55838
   A33        1.54039   0.00007  -0.00015   0.00225   0.00210   1.54248
   A34        1.52848  -0.00001   0.00007  -0.00211  -0.00205   1.52644
   A35        2.81857  -0.00029   0.00005   0.00059   0.00063   2.81919
   A36        1.43566  -0.00038   0.00001  -0.00065  -0.00061   1.43505
   A37        1.38419   0.00009   0.00006   0.00104   0.00108   1.38527
   A38        1.96130   0.00046   0.00036   0.01270   0.01287   1.97417
   A39        2.28367  -0.00055   0.00039   0.00541   0.00565   2.28932
   A40        1.85887   0.00002   0.00000  -0.00056  -0.00077   1.85809
   A41        1.98848   0.00005  -0.00029   0.00221   0.00191   1.99039
   A42        2.18946  -0.00045   0.00009   0.00036   0.00044   2.18990
   A43        1.85487   0.00032   0.00002   0.00189   0.00190   1.85676
   A44        1.92826   0.00009   0.00000   0.00185   0.00185   1.93011
   A45        1.94346  -0.00018  -0.00003  -0.00111  -0.00114   1.94232
   A46        1.96737   0.00017  -0.00003  -0.00263  -0.00266   1.96471
   A47        1.87406   0.00006   0.00000   0.00132   0.00131   1.87537
   A48        1.88775  -0.00006   0.00002   0.00000   0.00001   1.88777
   A49        1.85889  -0.00008   0.00004   0.00073   0.00077   1.85966
   A50        2.10310  -0.00086   0.00007   0.00036   0.00042   2.10351
   A51        2.06978   0.00050  -0.00008  -0.00016  -0.00025   2.06953
   A52        2.11027   0.00036   0.00001  -0.00015  -0.00014   2.11012
   A53        2.66326  -0.00142  -0.00021  -0.06209  -0.06231   2.60095
   A54        1.99839  -0.00009  -0.00008   0.00039   0.00031   1.99870
   A55        2.11006   0.00017   0.00004   0.00053   0.00056   2.11061
   A56        2.10135  -0.00039   0.00000  -0.00070  -0.00070   2.10065
   A57        2.07115   0.00021  -0.00004   0.00016   0.00013   2.07128
   A58        1.95873  -0.00039   0.00015   0.00034   0.00046   1.95919
   A59        1.92617  -0.00001  -0.00002  -0.00110  -0.00111   1.92506
   A60        1.92673   0.00013  -0.00003   0.00102   0.00099   1.92772
   A61        1.94533   0.00021  -0.00003  -0.00135  -0.00137   1.94396
   A62        1.83883   0.00015  -0.00008   0.00129   0.00121   1.84004
   A63        1.86388  -0.00008   0.00000  -0.00007  -0.00007   1.86382
   A64        2.01064  -0.00021   0.00017   0.00019   0.00033   2.01098
   A65        1.98155  -0.00044   0.00000  -0.00144  -0.00144   1.98011
   A66        3.11124   0.00002   0.00020   0.00828   0.00848   3.11972
   A67        3.27009   0.00020  -0.00030  -0.00501  -0.00531   3.26478
   A68        3.10824   0.00013   0.00001   0.00018   0.00022   3.10846
   A69        3.17287  -0.00032  -0.00033  -0.00962  -0.00993   3.16294
    D1        1.04784  -0.00006   0.00065  -0.02458  -0.02393   1.02391
    D2       -1.01138  -0.00018   0.00069  -0.02499  -0.02430  -1.03568
    D3       -3.12202   0.00034   0.00069  -0.02091  -0.02021   3.14096
    D4       -1.01496  -0.00011   0.00069  -0.02736  -0.02667  -1.04163
    D5       -3.07418  -0.00023   0.00073  -0.02776  -0.02704  -3.10122
    D6        1.09837   0.00029   0.00073  -0.02368  -0.02295   1.07542
    D7       -3.12116  -0.00020   0.00062  -0.02564  -0.02502   3.13700
    D8        1.10280  -0.00032   0.00066  -0.02605  -0.02539   1.07741
    D9       -1.00783   0.00020   0.00067  -0.02197  -0.02130  -1.02914
   D10        1.18433  -0.00005  -0.00043  -0.02372  -0.02415   1.16018
   D11       -0.89660  -0.00006  -0.00041  -0.02587  -0.02628  -0.92288
   D12       -2.98458   0.00006  -0.00043  -0.02422  -0.02465  -3.00923
   D13       -0.91691   0.00005  -0.00042  -0.02500  -0.02541  -0.94232
   D14       -2.99784   0.00004  -0.00039  -0.02715  -0.02754  -3.02538
   D15        1.19735   0.00015  -0.00041  -0.02549  -0.02590   1.17145
   D16       -2.92511  -0.00003  -0.00041  -0.02903  -0.02945  -2.95456
   D17        1.27714  -0.00004  -0.00039  -0.03118  -0.03158   1.24557
   D18       -0.81084   0.00008  -0.00041  -0.02953  -0.02994  -0.84079
   D19        2.08438   0.00017   0.00055  -0.02701  -0.02645   2.05793
   D20       -1.06720   0.00018   0.00049  -0.02227  -0.02177  -1.08897
   D21       -2.05487   0.00017   0.00058  -0.02548  -0.02491  -2.07978
   D22        1.07673   0.00019   0.00052  -0.02074  -0.02022   1.05651
   D23       -0.05616  -0.00002   0.00053  -0.02521  -0.02468  -0.08084
   D24        3.07544   0.00000   0.00048  -0.02047  -0.02000   3.05544
   D25       -3.07458   0.00003  -0.00017   0.00967   0.00950  -3.06508
   D26       -1.03860  -0.00007  -0.00021   0.00864   0.00844  -1.03015
   D27        1.11306   0.00021  -0.00020   0.01171   0.01150   1.12456
   D28        1.11807  -0.00003  -0.00019   0.00875   0.00855   1.12662
   D29       -3.12914  -0.00013  -0.00023   0.00772   0.00750  -3.12164
   D30       -0.97748   0.00015  -0.00022   0.01078   0.01056  -0.96693
   D31       -0.93916  -0.00004  -0.00021   0.01134   0.01112  -0.92804
   D32        1.09682  -0.00014  -0.00025   0.01031   0.01007   1.10689
   D33       -3.03471   0.00014  -0.00024   0.01337   0.01313  -3.02159
   D34        2.45701   0.00019  -0.00057   0.00508   0.00451   2.46151
   D35       -0.72326   0.00005  -0.00055   0.00471   0.00416  -0.71910
   D36       -1.73820   0.00014  -0.00064   0.00268   0.00204  -1.73616
   D37        1.36472   0.00000  -0.00063   0.00232   0.00169   1.36642
   D38        0.24968   0.00002  -0.00052   0.00202   0.00149   0.25118
   D39       -2.93058  -0.00011  -0.00050   0.00166   0.00115  -2.92943
   D40       -2.62546   0.00001   0.00112   0.00300   0.00412  -2.62133
   D41        1.47652   0.00002   0.00107   0.00535   0.00642   1.48294
   D42       -0.57988   0.00004   0.00109   0.00549   0.00658  -0.57331
   D43        1.54227   0.00004   0.00115   0.00572   0.00687   1.54914
   D44       -0.63894   0.00005   0.00110   0.00807   0.00916  -0.62978
   D45       -2.69535   0.00007   0.00112   0.00821   0.00932  -2.68602
   D46       -0.40750  -0.00002   0.00104   0.00552   0.00656  -0.40094
   D47       -2.58871   0.00000   0.00098   0.00787   0.00885  -2.57986
   D48        1.63807   0.00001   0.00100   0.00801   0.00901   1.64708
   D49       -0.00859  -0.00005  -0.00115  -0.01455  -0.01565  -0.02424
   D50       -2.44580  -0.00001  -0.00237  -0.04542  -0.04784  -2.49364
   D51        1.73307   0.00018  -0.00119  -0.01503  -0.01616   1.71690
   D52       -0.70414   0.00023  -0.00241  -0.04591  -0.04836  -0.75250
   D53       -1.73162  -0.00011  -0.00115  -0.01440  -0.01549  -1.74711
   D54        2.11436  -0.00006  -0.00237  -0.04527  -0.04769   2.06667
   D55       -3.11683  -0.00018  -0.00116  -0.01473  -0.01587  -3.13270
   D56        0.72915  -0.00014  -0.00238  -0.04560  -0.04806   0.68108
   D57        0.22746  -0.00004  -0.00173  -0.01548  -0.01725   0.21021
   D58        2.59557  -0.00015  -0.00217  -0.01437  -0.01657   2.57900
   D59       -2.25981   0.00017  -0.00264  -0.03849  -0.04107  -2.30088
   D60        0.10829   0.00006  -0.00307  -0.03738  -0.04039   0.06790
   D61        0.22974  -0.00002  -0.00053  -0.00074  -0.00125   0.22848
   D62        2.56524   0.00005  -0.00081   0.00622   0.00543   2.57067
   D63       -1.51002  -0.00026  -0.00049  -0.00065  -0.00115  -1.51117
   D64        0.82548  -0.00018  -0.00077   0.00631   0.00554   0.83101
   D65        1.95190   0.00003  -0.00057  -0.00105  -0.00163   1.95027
   D66       -1.99578   0.00010  -0.00085   0.00591   0.00505  -1.99073
   D67       -2.94604   0.00012  -0.00050  -0.00004  -0.00058  -2.94663
   D68       -0.61054   0.00019  -0.00078   0.00692   0.00610  -0.60444
   D69        1.72493   0.00028   0.00060   0.02594   0.02654   1.75147
   D70        0.09295   0.00013   0.00067   0.02645   0.02711   0.12006
   D71       -2.91670   0.00027   0.00031   0.01988   0.02020  -2.89650
   D72       -1.47643   0.00018  -0.00057   0.02443   0.02387  -1.45256
   D73       -1.38705   0.00028   0.00041   0.01786   0.01827  -1.36878
   D74       -2.76254   0.00002  -0.00111  -0.01558  -0.01669  -2.77923
   D75       -0.59192  -0.00012  -0.00104  -0.01781  -0.01885  -0.61077
   D76        1.42324  -0.00002  -0.00110  -0.01782  -0.01892   1.40432
   D77       -1.13734   0.00024  -0.00107  -0.01350  -0.01458  -1.15192
   D78        1.03328   0.00011  -0.00101  -0.01573  -0.01674   1.01655
   D79        3.04844   0.00020  -0.00106  -0.01574  -0.01681   3.03163
   D80        1.88199  -0.00001  -0.00083  -0.01003  -0.01086   1.87113
   D81       -2.23058  -0.00014  -0.00076  -0.01226  -0.01302  -2.24359
   D82       -0.21542  -0.00005  -0.00082  -0.01227  -0.01309  -0.22851
   D83        0.43866   0.00012   0.00005  -0.01409  -0.01403   0.42463
   D84        2.60929  -0.00002   0.00012  -0.01631  -0.01619   2.59309
   D85       -1.65874   0.00008   0.00006  -0.01633  -0.01627  -1.67500
   D86        0.34852   0.00002  -0.00093  -0.00743  -0.00836   0.34017
   D87        2.51915  -0.00011  -0.00086  -0.00965  -0.01052   2.50863
   D88       -1.74888  -0.00002  -0.00092  -0.00967  -0.01059  -1.75947
   D89        1.34831   0.00014   0.00114   0.01551   0.01664   1.36496
   D90       -1.76636  -0.00017   0.00083   0.00611   0.00695  -1.75941
   D91        2.95190  -0.00005   0.00097   0.00659   0.00757   2.95946
   D92       -0.21854  -0.00010   0.00066   0.00877   0.00943  -0.20911
   D93        1.84137   0.00003  -0.00095   0.02577   0.02482   1.86619
   D94       -1.29000   0.00001  -0.00089   0.02092   0.02003  -1.26997
   D95       -0.01075   0.00008   0.00028  -0.00549  -0.00520  -0.01595
   D96        3.12081   0.00009   0.00023  -0.00072  -0.00050   3.12031
   D97        0.03731   0.00013  -0.00023  -0.00827  -0.00850   0.02880
   D98       -3.06627   0.00027  -0.00025  -0.00789  -0.00814  -3.07442
   D99        0.04402   0.00004  -0.00001   0.00278   0.00277   0.04679
   D100      -3.13539  -0.00009   0.00001   0.00243   0.00244  -3.13295
         Item               Value     Threshold  Converged?
 Maximum Force            0.001575     0.000450     NO 
 RMS     Force            0.000312     0.000300     NO 
 Maximum Displacement     0.172710     0.001800     NO 
 RMS     Displacement     0.040042     0.001200     NO 
 Predicted change in Energy=-1.070443D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar 23 21:16:38 2021, MaxMem=   805306368 cpu:         3.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.570590   -1.352290   -0.386919
      2          6           0        3.182136   -1.310023    0.233626
      3          1           0        4.931824   -2.372908   -0.411209
      4          1           0        5.268044   -0.775120    0.207199
      5          1           0        4.562117   -0.952061   -1.394501
      6          1           0        3.198920   -1.716272    1.239178
      7          6           0       -4.176173   -1.295140   -0.152323
      8          6           0       -2.864848   -0.753109    0.400594
      9          1           0       -4.097693   -1.523974   -1.210200
     10          1           0       -4.946414   -0.546091   -0.014701
     11          1           0       -4.506107   -2.183584    0.376670
     12          1           0       -2.957261   -0.609010    1.474662
     13         29           0       -0.447558    0.778051   -0.239373
     14         17           0       -0.375635    3.034717   -0.408717
     15          8           0       -0.417151    0.817339    2.091741
     16          8           0       -0.535818    0.457553   -2.524331
     17          1           0       -0.328628    1.236901   -3.034482
     18          1           0       -0.156822   -0.280619   -2.994796
     19          1           0       -0.362424    1.699897    2.450859
     20          1           0        0.005621    0.241425    2.724147
     21          7           0        2.231255   -2.147900   -0.549028
     22          6           0        2.598113    0.086251    0.308356
     23          8           0        1.586789    0.358539   -0.285176
     24          8           0        3.208524    0.977133    1.029743
     25          1           0        3.993620    0.657176    1.476459
     26          1           0        2.482157   -3.129412   -0.482521
     27          1           0        2.242259   -1.896770   -1.532833
     28          1           0        1.263122   -2.043786   -0.232221
     29          6           0       -1.686708   -1.693722    0.248190
     30          7           0       -2.474351    0.535507   -0.185479
     31          8           0       -0.580428   -1.270647   -0.039317
     32          8           0       -1.829894   -2.962317    0.464438
     33          1           0       -2.729140   -3.213598    0.676651
     34          1           0       -2.922018    1.292893    0.305698
     35          1           0       -2.777531    0.592071   -1.147828
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.521403   0.000000
     3  H    1.082931   2.146379   0.000000
     4  H    1.082840   2.153562   1.745966   0.000000
     5  H    1.084195   2.164089   1.767018   1.759285   0.000000
     6  H    2.158275   1.084645   2.481512   2.496402   3.062448
     7  C    8.750096   7.368439   9.175196   9.465353   8.832804
     8  C    7.500995   6.074870   8.004428   8.135220   7.643413
     9  H    8.708985   7.424711   9.104464   9.501939   8.680632
    10  H    9.558341   8.168145  10.053560  10.219435   9.616696
    11  H    9.146614   7.739035   9.472652   9.876564   9.321287
    12  H    7.790154   6.302681   8.300934   8.324043   8.055485
    13  Cu   5.453617   4.214080   6.236652   5.939686   5.424432
    14  Cl   6.611464   5.652178   7.577040   6.837055   6.422428
    15  O    5.977341   4.575274   6.712225   6.197488   6.330701
    16  O    5.824042   4.955183   6.509370   6.531887   5.408555
    17  H    6.141323   5.430729   6.898162   6.773438   5.603613
    18  H    5.504356   4.757208   6.078397   6.318740   5.027939
    19  H    6.457822   5.151665   7.266928   6.546899   6.787547
    20  H    5.749574   4.324342   6.397864   5.921274   6.256943
    21  N    2.476240   1.489550   2.713429   3.417381   2.752776
    22  C    2.538401   1.515339   3.465753   2.807263   2.799130
    23  O    3.440982   2.366091   4.320410   3.883201   3.435237
    24  O    3.047682   2.421896   4.033469   2.826409   3.380971
    25  H    2.800540   2.464348   3.691195   2.299271   3.339947
    26  H    2.743876   2.076779   2.564811   3.712084   3.146236
    27  H    2.651548   2.085191   2.952712   3.666222   2.508656
    28  H    3.382520   2.106665   3.687781   4.223979   3.664168
    29  C    6.298708   4.883962   6.685886   7.015275   6.503562
    30  N    7.296270   5.964686   7.959978   7.862354   7.292906
    31  O    5.163379   3.772656   5.633667   5.874601   5.327644
    32  O    6.654562   5.282405   6.843610   7.431738   6.953747
    33  H    7.608003   6.225998   7.783352   8.373858   7.909908
    34  H    7.975957   6.636344   8.696832   8.447691   7.996423
    35  H    7.639006   6.406561   8.292639   8.272641   7.504375
                    6          7          8          9         10
     6  H    0.000000
     7  C    7.517023   0.000000
     8  C    6.196788   1.522856   0.000000
     9  H    7.699156   1.085185   2.169977   0.000000
    10  H    8.323942   1.083183   2.132662   1.762328   0.000000
    11  H    7.767222   1.085368   2.177284   1.766364   1.740237
    12  H    6.259397   2.145600   1.087623   3.057159   2.485737
    13  Cu   4.658816   4.267115   2.932115   4.423269   4.695054
    14  Cl   6.169676   5.766930   4.604214   5.939508   5.819747
    15  O    4.496890   4.860930   3.364149   5.470918   5.177862
    16  O    5.730426   4.685140   3.930047   4.282563   5.172901
    17  H    6.279251   5.433385   4.710870   5.015604   5.798455
    18  H    5.590048   5.026340   4.368676   4.501243   5.647268
    19  H    5.081492   5.503771   4.059920   6.144016   5.668899
    20  H    4.029252   5.303067   3.824603   5.952555   5.713504
    21  N    2.078547   6.476088   5.368192   6.393905   7.373617
    22  C    2.115772   6.929027   5.527836   7.052138   7.577869
    23  O    3.037674   5.997002   4.639300   6.059114   6.601080
    24  O    2.701552   7.816282   6.346291   8.040752   8.361465
    25  H    2.514181   8.556283   7.084134   8.800278   9.143063
    26  H    2.339863   6.914256   5.917530   6.811856   7.878837
    27  H    2.937997   6.592726   5.579305   6.359093   7.470347
    28  H    2.453486   5.491156   4.371091   5.474029   6.391303
    29  C    4.985171   2.552785   1.515253   2.822864   3.465812
    30  N    6.267867   2.499713   1.468503   2.815450   2.703723
    31  O    4.014548   3.597604   2.383263   3.715683   4.425768
    32  O    5.238495   2.943620   2.440452   3.164831   3.972458
    33  H    6.140058   2.541965   2.479643   2.878884   3.536929
    34  H    6.884210   2.912148   2.048999   3.408064   2.753670
    35  H    6.836974   2.551234   2.052985   2.494868   2.698786
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.466535   0.000000
    13  Cu   5.061878   3.340728   0.000000
    14  Cl   6.701365   4.846509   2.264154   0.000000
    15  O    5.354117   2.977821   2.331643   3.342271   0.000000
    16  O    5.581631   4.795089   2.309013   3.338152   4.631592
    17  H    6.386470   5.536197   2.835017   3.182609   5.144125
    18  H    5.822743   5.284539   2.966086   4.210361   5.210196
    19  H    6.045974   3.607935   2.845065   3.155803   0.954395
    20  H    5.634449   3.326128   3.045618   4.214578   0.954123
    21  N    6.800753   5.777906   3.979085   5.803024   4.772877
    22  C    7.458335   5.718901   3.170915   4.248626   3.578654
    23  O    6.635044   4.968055   2.077657   3.320889   3.142611
    24  O    8.362546   6.382062   3.875207   4.375959   3.781388
    25  H    9.029109   7.065265   4.762641   5.319490   4.456357
    26  H    7.104128   6.306366   4.889849   6.794771   5.532599
    27  H    7.019182   6.143156   4.007846   5.695312   5.251322
    28  H    5.802956   4.773224   3.299886   5.339276   4.050944
    29  C    2.864521   2.072471   2.807646   4.950614   3.363909
    30  N    3.440567   2.073448   2.041965   3.271161   3.081757
    31  O    4.051846   2.894690   2.062727   4.326033   2.987934
    32  O    2.788592   2.798135   4.049267   6.232310   4.350834
    33  H    2.075700   2.733631   4.688068   6.764499   4.857595
    34  H    3.821030   2.232701   2.585559   3.166765   3.112950
    35  H    3.607816   2.890044   2.507719   3.504555   4.014592
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954235   0.000000
    18  H    0.953873   1.527730   0.000000
    19  H    5.130887   5.504950   5.798265   0.000000
    20  H    5.280756   5.853589   5.745018   1.528818   0.000000
    21  N    4.283328   4.918065   3.895052   5.525581   4.623418
    22  C    4.240695   4.589594   4.316836   3.994866   3.546990
    23  O    3.086920   3.463961   3.284926   3.617260   3.401446
    24  O    5.188593   5.394150   5.394850   3.910708   3.697413
    25  H    6.046649   6.274272   6.172337   4.583868   4.199250
    26  H    5.113069   5.785992   4.625079   6.326025   5.270531
    27  H    3.774071   4.322534   3.241122   5.965752   5.262729
    28  H    3.840137   4.598831   3.571669   4.884310   3.942539
    29  C    3.693156   4.605309   3.854137   4.257010   3.569193
    30  N    3.038785   3.634955   3.732193   3.572998   3.834406
    31  O    3.027203   3.914360   3.145545   3.882350   3.204146
    32  O    4.722593   5.668304   4.685828   5.275944   4.328899
    33  H    5.341750   6.272312   5.357117   5.735120   4.858843
    34  H    3.794839   4.229138   4.584268   3.364356   3.940248
    35  H    2.634034   3.157910   3.322800   4.473318   4.781327
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.420976   0.000000
    23  O    2.601382   1.203826   0.000000
    24  O    3.635024   1.298719   2.177544   0.000000
    25  H    3.882908   1.907317   2.997562   0.958281   0.000000
    26  H    1.015254   3.313521   3.606442   4.436018   4.523313
    27  H    1.015412   2.729283   2.659456   3.969859   4.318071
    28  H    1.023957   2.571280   2.424609   3.808292   4.203617
    29  C    4.023962   4.640217   3.900261   5.630950   6.269090
    30  N    5.429141   5.116208   4.066216   5.828110   6.679182
    31  O    2.989137   3.473495   2.722411   4.533383   5.189989
    32  O    4.264191   5.378232   4.823249   6.420631   6.930962
    33  H    5.219532   6.277282   5.684410   7.276177   7.798594
    34  H    6.255065   5.650472   4.642358   6.181221   7.042788
    35  H    5.740553   5.592305   4.454884   6.381453   7.262204
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.637105   0.000000
    28  H    1.651448   1.634600   0.000000
    29  C    4.469293   4.318571   3.009126   0.000000
    30  N    6.171453   5.475194   4.541326   2.403729   0.000000
    31  O    3.609828   3.254256   2.008390   1.218815   2.621164
    32  O    4.417968   4.659069   3.300877   1.294836   3.615590
    33  H    5.339324   5.597380   4.258247   1.892159   3.855383
    34  H    7.027316   6.342232   5.379422   3.232517   1.007618
    35  H    6.477375   5.616125   4.910495   2.891991   1.010561
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.162564   0.000000
    33  H    2.984063   0.957506   0.000000
    34  H    3.489100   4.395992   4.525845   0.000000
    35  H    3.086387   4.016354   4.220686   1.620113   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.33D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.584457   -1.184183    0.464568
      2          6           0       -3.206303   -1.213931   -0.179228
      3          1           0       -4.972552   -2.191583    0.549815
      4          1           0       -5.276291   -0.620589   -0.148840
      5          1           0       -4.547800   -0.730800    1.448732
      6          1           0       -3.251393   -1.672982   -1.160906
      7          6           0        4.155314   -1.382938    0.088971
      8          6           0        2.849688   -0.835139   -0.471695
      9          1           0        4.089003   -1.552348    1.158798
     10          1           0        4.942940   -0.664069   -0.101184
     11          1           0        4.452026   -2.307344   -0.396270
     12          1           0        2.927365   -0.751566   -1.553317
     13         29           0        0.485904    0.794805    0.122529
     14         17           0        0.477674    3.058436    0.170502
     15          8           0        0.416272    0.709652   -2.206518
     16          8           0        0.604992    0.595175    2.419811
     17          1           0        0.427700    1.406259    2.890210
     18          1           0        0.214457   -0.105837    2.935504
     19          1           0        0.379116    1.572827   -2.612005
     20          1           0       -0.032714    0.112579   -2.800037
     21          7           0       -2.264927   -2.034673    0.632532
     22          6           0       -2.586294    0.159535   -0.338704
     23          8           0       -1.557901    0.435085    0.223145
     24          8           0       -3.184890    1.027009   -1.097548
     25          1           0       -3.985916    0.705471   -1.513809
     26          1           0       -2.543264   -3.010983    0.623264
     27          1           0       -2.252161   -1.730852    1.601341
     28          1           0       -1.299964   -1.974685    0.295285
     29          6           0        1.649473   -1.733086   -0.249957
     30          7           0        2.504200    0.493456    0.049816
     31          8           0        0.560114   -1.264582    0.031664
     32          8           0        1.754709   -3.014955   -0.399408
     33          1           0        2.643063   -3.302178   -0.611887
     34          1           0        2.963530    1.210625   -0.488681
     35          1           0        2.825383    0.593180    1.002776
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4854861      0.2965860      0.2263621
 Leave Link  202 at Tue Mar 23 21:16:38 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1981.3825330173 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      34 ( 97.14%)
 GePol: Number of points                             =    2672
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.19D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     191
 GePol: Fraction of low-weight points (<1% of avg)   =       7.15%
 GePol: Cavity surface area                          =    351.150 Ang**2
 GePol: Cavity volume                                =    366.163 Ang**3
 Leave Link  301 at Tue Mar 23 21:16:38 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  7.92D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   538   538   538   538   538 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar 23 21:16:40 2021, MaxMem=   805306368 cpu:         4.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar 23 21:16:40 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/jdb488/Gau-12300.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996    0.001427   -0.001919    0.001723 Ang=   0.34 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.78084669334    
 Leave Link  401 at Tue Mar 23 21:16:51 2021, MaxMem=   805306368 cpu:        45.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21418752.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.77D-15 for   2660.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.97D-15 for   1445   1282.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.44D-15 for   2660.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.34D-12 for   2357   1489.
 E= -2901.19010779058    
 DIIS: error= 1.87D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.19010779058     IErMin= 1 ErrMin= 1.87D-03
 ErrMax= 1.87D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-02 BMatP= 1.67D-02
 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.87D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.432 Goal=   None    Shift=    0.000
 Gap=     0.431 Goal=   None    Shift=    0.000
 GapD=    0.431 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=8.83D-04 MaxDP=1.24D-01              OVMax= 1.67D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.71D-04    CP:  1.01D+00
 E= -2901.19618668737     Delta-E=       -0.006078896786 Rises=F Damp=F
 DIIS: error= 4.71D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.19618668737     IErMin= 2 ErrMin= 4.71D-04
 ErrMax= 4.71D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-04 BMatP= 1.67D-02
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.71D-03
 Coeff-Com: -0.140D+00 0.114D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.139D+00 0.114D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.09D-04 MaxDP=1.48D-02 DE=-6.08D-03 OVMax= 4.66D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.26D-05    CP:  1.01D+00  1.10D+00
 E= -2901.19643729251     Delta-E=       -0.000250605145 Rises=F Damp=F
 DIIS: error= 1.40D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.19643729251     IErMin= 3 ErrMin= 1.40D-04
 ErrMax= 1.40D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-05 BMatP= 4.91D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03
 Coeff-Com: -0.539D-01 0.354D+00 0.700D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.538D-01 0.353D+00 0.701D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.73D-05 MaxDP=2.01D-03 DE=-2.51D-04 OVMax= 8.73D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.68D-05    CP:  1.01D+00  1.09D+00  1.01D+00
 E= -2901.19645273624     Delta-E=       -0.000015443728 Rises=F Damp=F
 DIIS: error= 6.60D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.19645273624     IErMin= 4 ErrMin= 6.60D-05
 ErrMax= 6.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-05 BMatP= 8.43D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.358D-02-0.681D-01 0.329D+00 0.735D+00
 Coeff:      0.358D-02-0.681D-01 0.329D+00 0.735D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=7.48D-06 MaxDP=4.03D-04 DE=-1.54D-05 OVMax= 6.59D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.46D-06    CP:  1.01D+00  1.09D+00  1.09D+00  8.90D-01
 E= -2901.19645791958     Delta-E=       -0.000005183339 Rises=F Damp=F
 DIIS: error= 3.99D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.19645791958     IErMin= 5 ErrMin= 3.99D-05
 ErrMax= 3.99D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-06 BMatP= 2.44D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.504D-02-0.570D-01 0.124D+00 0.369D+00 0.559D+00
 Coeff:      0.504D-02-0.570D-01 0.124D+00 0.369D+00 0.559D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.44D-06 MaxDP=3.36D-04 DE=-5.18D-06 OVMax= 3.91D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.09D-06    CP:  1.01D+00  1.09D+00  1.10D+00  8.95D-01  1.06D+00
 E= -2901.19645865820     Delta-E=       -0.000000738620 Rises=F Damp=F
 DIIS: error= 4.09D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.19645865820     IErMin= 5 ErrMin= 3.99D-05
 ErrMax= 4.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-07 BMatP= 3.19D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-02-0.525D-02-0.470D-01-0.614D-01 0.249D+00 0.864D+00
 Coeff:      0.114D-02-0.525D-02-0.470D-01-0.614D-01 0.249D+00 0.864D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.27D-06 MaxDP=2.22D-04 DE=-7.39D-07 OVMax= 6.30D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.45D-06    CP:  1.01D+00  1.09D+00  1.12D+00  9.20D-01  1.17D+00
                    CP:  1.56D+00
 E= -2901.19645936017     Delta-E=       -0.000000701971 Rises=F Damp=F
 DIIS: error= 3.62D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.19645936017     IErMin= 7 ErrMin= 3.62D-05
 ErrMax= 3.62D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-07 BMatP= 7.71D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.892D-03 0.118D-01-0.331D-01-0.865D-01-0.760D-01 0.156D+00
 Coeff-Com:  0.103D+01
 Coeff:     -0.892D-03 0.118D-01-0.331D-01-0.865D-01-0.760D-01 0.156D+00
 Coeff:      0.103D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.29D-06 MaxDP=1.95D-04 DE=-7.02D-07 OVMax= 6.65D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.36D-07    CP:  1.01D+00  1.09D+00  1.12D+00  9.30D-01  1.26D+00
                    CP:  1.80D+00  1.30D+00
 E= -2901.19645993807     Delta-E=       -0.000000577897 Rises=F Damp=F
 DIIS: error= 3.23D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.19645993807     IErMin= 8 ErrMin= 3.23D-05
 ErrMax= 3.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-07 BMatP= 3.21D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.789D-03 0.484D-02 0.232D-01 0.235D-01-0.144D+00-0.489D+00
 Coeff-Com:  0.852D-01 0.150D+01
 Coeff:     -0.789D-03 0.484D-02 0.232D-01 0.235D-01-0.144D+00-0.489D+00
 Coeff:      0.852D-01 0.150D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.88D-06 MaxDP=3.17D-04 DE=-5.78D-07 OVMax= 1.08D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.56D-07    CP:  1.01D+00  1.09D+00  1.11D+00  9.33D-01  1.34D+00
                    CP:  2.13D+00  1.83D+00  2.32D+00
 E= -2901.19646070960     Delta-E=       -0.000000771533 Rises=F Damp=F
 DIIS: error= 2.53D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.19646070960     IErMin= 9 ErrMin= 2.53D-05
 ErrMax= 2.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-07 BMatP= 2.36D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-02-0.172D-01 0.565D-01 0.137D+00 0.669D-01-0.402D+00
 Coeff-Com: -0.150D+01 0.529D+00 0.213D+01
 Coeff:      0.114D-02-0.172D-01 0.565D-01 0.137D+00 0.669D-01-0.402D+00
 Coeff:     -0.150D+01 0.529D+00 0.213D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.99D-06 MaxDP=6.99D-04 DE=-7.72D-07 OVMax= 2.37D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.57D-06    CP:  1.01D+00  1.09D+00  1.11D+00  9.39D-01  1.47D+00
                    CP:  2.51D+00  2.84D+00  3.00D+00  2.82D+00
 E= -2901.19646175646     Delta-E=       -0.000001046858 Rises=F Damp=F
 DIIS: error= 9.89D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.19646175646     IErMin=10 ErrMin= 9.89D-06
 ErrMax= 9.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-08 BMatP= 1.53D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D-02-0.123D-01 0.223D-01 0.697D-01 0.925D-01-0.155D-01
 Coeff-Com: -0.900D+00-0.332D+00 0.122D+01 0.856D+00
 Coeff:      0.100D-02-0.123D-01 0.223D-01 0.697D-01 0.925D-01-0.155D-01
 Coeff:     -0.900D+00-0.332D+00 0.122D+01 0.856D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.93D-06 MaxDP=3.36D-04 DE=-1.05D-06 OVMax= 1.14D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.96D-07    CP:  1.01D+00  1.09D+00  1.11D+00  9.47D-01  1.51D+00
                    CP:  2.72D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
 E= -2901.19646194758     Delta-E=       -0.000000191115 Rises=F Damp=F
 DIIS: error= 2.69D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.19646194758     IErMin=11 ErrMin= 2.69D-06
 ErrMax= 2.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-09 BMatP= 5.30D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.964D-05 0.814D-03-0.773D-02-0.144D-01 0.775D-02 0.995D-01
 Coeff-Com:  0.148D+00-0.248D+00-0.223D+00 0.265D+00 0.973D+00
 Coeff:      0.964D-05 0.814D-03-0.773D-02-0.144D-01 0.775D-02 0.995D-01
 Coeff:      0.148D+00-0.248D+00-0.223D+00 0.265D+00 0.973D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=6.94D-07 MaxDP=1.08D-04 DE=-1.91D-07 OVMax= 3.67D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.06D-07    CP:  1.01D+00  1.09D+00  1.11D+00  9.50D-01  1.53D+00
                    CP:  2.73D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  1.37D+00
 E= -2901.19646196512     Delta-E=       -0.000000017550 Rises=F Damp=F
 DIIS: error= 7.97D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.19646196512     IErMin=12 ErrMin= 7.97D-07
 ErrMax= 7.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 7.37D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-03 0.195D-02-0.564D-02-0.145D-01-0.915D-02 0.344D-01
 Coeff-Com:  0.174D+00-0.411D-01-0.245D+00-0.224D-01 0.363D+00 0.764D+00
 Coeff:     -0.128D-03 0.195D-02-0.564D-02-0.145D-01-0.915D-02 0.344D-01
 Coeff:      0.174D+00-0.411D-01-0.245D+00-0.224D-01 0.363D+00 0.764D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.59D-07 MaxDP=2.46D-05 DE=-1.75D-08 OVMax= 5.60D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.39D-08    CP:  1.01D+00  1.09D+00  1.11D+00  9.49D-01  1.54D+00
                    CP:  2.74D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.45D+00  1.19D+00
 E= -2901.19646196594     Delta-E=       -0.000000000817 Rises=F Damp=F
 DIIS: error= 3.16D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.19646196594     IErMin=13 ErrMin= 3.16D-07
 ErrMax= 3.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 1.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.340D-04 0.356D-03-0.206D-03-0.123D-02-0.383D-02-0.637D-02
 Coeff-Com:  0.180D-01 0.289D-01-0.236D-01-0.470D-01-0.626D-01 0.181D+00
 Coeff-Com:  0.917D+00
 Coeff:     -0.340D-04 0.356D-03-0.206D-03-0.123D-02-0.383D-02-0.637D-02
 Coeff:      0.180D-01 0.289D-01-0.236D-01-0.470D-01-0.626D-01 0.181D+00
 Coeff:      0.917D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.03D-08 MaxDP=5.46D-06 DE=-8.17D-10 OVMax= 9.45D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.87D-08    CP:  1.01D+00  1.09D+00  1.11D+00  9.50D-01  1.53D+00
                    CP:  2.74D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.45D+00  1.28D+00  1.09D+00
 E= -2901.19646196602     Delta-E=       -0.000000000079 Rises=F Damp=F
 DIIS: error= 1.93D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.19646196602     IErMin=14 ErrMin= 1.93D-07
 ErrMax= 1.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-11 BMatP= 1.64D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.156D-04-0.276D-03 0.991D-03 0.241D-02 0.673D-03-0.769D-02
 Coeff-Com: -0.284D-01 0.154D-01 0.401D-01-0.936D-02-0.845D-01-0.910D-01
 Coeff-Com:  0.243D+00 0.919D+00
 Coeff:      0.156D-04-0.276D-03 0.991D-03 0.241D-02 0.673D-03-0.769D-02
 Coeff:     -0.284D-01 0.154D-01 0.401D-01-0.936D-02-0.845D-01-0.910D-01
 Coeff:      0.243D+00 0.919D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.67D-08 MaxDP=3.98D-06 DE=-7.91D-11 OVMax= 3.34D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.74D-08    CP:  1.01D+00  1.09D+00  1.11D+00  9.50D-01  1.53D+00
                    CP:  2.75D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.46D+00  1.31D+00  1.15D+00  1.42D+00
 E= -2901.19646196614     Delta-E=       -0.000000000122 Rises=F Damp=F
 DIIS: error= 1.78D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.19646196614     IErMin=15 ErrMin= 1.78D-07
 ErrMax= 1.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-11 BMatP= 5.00D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.141D-04-0.174D-03 0.284D-03 0.902D-03 0.139D-02 0.411D-03
 Coeff-Com: -0.118D-01-0.630D-02 0.165D-01 0.132D-01 0.134D-02-0.795D-01
 Coeff-Com: -0.245D+00 0.208D+00 0.110D+01
 Coeff:      0.141D-04-0.174D-03 0.284D-03 0.902D-03 0.139D-02 0.411D-03
 Coeff:     -0.118D-01-0.630D-02 0.165D-01 0.132D-01 0.134D-02-0.795D-01
 Coeff:     -0.245D+00 0.208D+00 0.110D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.14D-08 MaxDP=2.38D-06 DE=-1.22D-10 OVMax= 3.06D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.02D-08    CP:  1.01D+00  1.09D+00  1.11D+00  9.50D-01  1.53D+00
                    CP:  2.74D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.46D+00  1.33D+00  1.20D+00  1.77D+00  1.64D+00
 E= -2901.19646196619     Delta-E=       -0.000000000044 Rises=F Damp=F
 DIIS: error= 1.53D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.19646196619     IErMin=16 ErrMin= 1.53D-07
 ErrMax= 1.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-12 BMatP= 2.12D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.410D-05 0.849D-04-0.349D-03-0.827D-03-0.380D-04 0.302D-02
 Coeff-Com:  0.945D-02-0.692D-02-0.135D-01 0.592D-02 0.336D-01 0.265D-01
 Coeff-Com: -0.135D+00-0.355D+00 0.148D+00 0.129D+01
 Coeff:     -0.410D-05 0.849D-04-0.349D-03-0.827D-03-0.380D-04 0.302D-02
 Coeff:      0.945D-02-0.692D-02-0.135D-01 0.592D-02 0.336D-01 0.265D-01
 Coeff:     -0.135D+00-0.355D+00 0.148D+00 0.129D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.76D-08 MaxDP=1.94D-06 DE=-4.37D-11 OVMax= 3.49D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.89D-09    CP:  1.01D+00  1.09D+00  1.11D+00  9.50D-01  1.53D+00
                    CP:  2.74D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.46D+00  1.34D+00  1.24D+00  2.02D+00  2.15D+00
                    CP:  1.81D+00
 E= -2901.19646196611     Delta-E=        0.000000000080 Rises=F Damp=F
 DIIS: error= 1.31D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2901.19646196619     IErMin=17 ErrMin= 1.31D-07
 ErrMax= 1.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-12 BMatP= 9.51D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.396D-05 0.590D-04-0.161D-03-0.429D-03-0.263D-03 0.770D-03
 Coeff-Com:  0.513D-02-0.824D-03-0.726D-02-0.632D-03 0.967D-02 0.227D-01
 Coeff-Com:  0.623D-02-0.144D+00-0.166D+00 0.380D+00 0.896D+00
 Coeff:     -0.396D-05 0.590D-04-0.161D-03-0.429D-03-0.263D-03 0.770D-03
 Coeff:      0.513D-02-0.824D-03-0.726D-02-0.632D-03 0.967D-02 0.227D-01
 Coeff:      0.623D-02-0.144D+00-0.166D+00 0.380D+00 0.896D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=6.46D-09 MaxDP=9.33D-07 DE= 8.00D-11 OVMax= 1.95D-06

 Error on total polarization charges =  0.01198
 SCF Done:  E(UBHandHLYP) =  -2901.19646197     A.U. after   17 cycles
            NFock= 17  Conv=0.65D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.896909445914D+03 PE=-1.081630214227D+04 EE= 3.036813701371D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar 23 21:37:57 2021, MaxMem=   805306368 cpu:      5053.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 Leave Link  701 at Tue Mar 23 21:38:06 2021, MaxMem=   805306368 cpu:        34.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar 23 21:38:06 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar 23 21:40:32 2021, MaxMem=   805306368 cpu:       584.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.63057501D+00-7.34983672D+00-3.39637098D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000023596   -0.000047845    0.000007056
      2        6           0.000314105    0.000223045    0.000080086
      3        1          -0.000161508    0.000129583   -0.000039483
      4        1          -0.000136684   -0.000040064   -0.000007282
      5        1           0.000118087   -0.000023024    0.000076296
      6        1           0.000206891   -0.000595038    0.000143233
      7        6           0.000076811   -0.000060796    0.000086374
      8        6           0.000023753    0.000203551   -0.000115456
      9        1           0.000067515    0.000048170    0.000293680
     10        1           0.000016041    0.000002974   -0.000050537
     11        1           0.000210300    0.000054985   -0.000242972
     12        1           0.000144253    0.000053778   -0.000166059
     13       29           0.000097883   -0.000104851    0.000385598
     14       17          -0.000084319    0.000013235   -0.000044004
     15        8          -0.000156097    0.000091460    0.000115130
     16        8           0.000015607    0.000102321    0.000087809
     17        1          -0.000006206    0.000071955    0.000014869
     18        1           0.000106442   -0.000257448    0.000195072
     19        1           0.000089349   -0.000212479   -0.000058279
     20        1          -0.000001985   -0.000068444   -0.000300262
     21        7          -0.000508014   -0.000097134   -0.000005772
     22        6          -0.000409290    0.000083797    0.000243498
     23        8           0.000075725    0.000186724   -0.000393679
     24        8          -0.000136359   -0.000175533   -0.000169066
     25        1           0.000066388    0.000277118   -0.000124626
     26        1          -0.000047403    0.000534226    0.000135053
     27        1          -0.000217007   -0.000219936    0.000047013
     28        1           0.000095541    0.000258943   -0.000163448
     29        6           0.000510917    0.000194408   -0.000360746
     30        7          -0.000162297   -0.000158864   -0.000179393
     31        8          -0.000126104   -0.000231946    0.000122895
     32        8          -0.000053541   -0.000140910    0.000103345
     33        1          -0.000023903    0.000037461    0.000126926
     34        1          -0.000012280   -0.000038636    0.000040573
     35        1          -0.000016208   -0.000094787    0.000116561
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000595038 RMS     0.000183996
 Leave Link  716 at Tue Mar 23 21:40:32 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001821767 RMS     0.000287083
 Search for a local minimum.
 Step number  11 out of a maximum of  210
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28708D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    6    7    8    9   10
                                                     11
 DE= -4.13D-05 DEPred=-1.07D-04 R= 3.85D-01
 Trust test= 3.85D-01 RLast= 2.08D-01 DXMaxT set to 7.07D-02
 ITU=  0  0 -1  0  0  0  1  1  0  0  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00044   0.00056   0.00075   0.00103   0.00128
     Eigenvalues ---    0.00213   0.00227   0.00261   0.00312   0.00422
     Eigenvalues ---    0.00430   0.00536   0.00907   0.01077   0.01160
     Eigenvalues ---    0.01275   0.01366   0.01400   0.01491   0.02048
     Eigenvalues ---    0.02216   0.02303   0.02498   0.02848   0.03011
     Eigenvalues ---    0.03216   0.03287   0.03499   0.03902   0.03997
     Eigenvalues ---    0.04297   0.04480   0.04622   0.04668   0.04729
     Eigenvalues ---    0.04754   0.04845   0.04895   0.05114   0.05270
     Eigenvalues ---    0.05423   0.05709   0.05817   0.06095   0.06671
     Eigenvalues ---    0.07435   0.07933   0.09292   0.09577   0.09649
     Eigenvalues ---    0.11148   0.12291   0.13013   0.13235   0.13768
     Eigenvalues ---    0.13795   0.15134   0.15646   0.16331   0.17039
     Eigenvalues ---    0.17436   0.17963   0.18523   0.18828   0.20236
     Eigenvalues ---    0.21447   0.22501   0.24178   0.25496   0.29707
     Eigenvalues ---    0.30583   0.31889   0.32673   0.33786   0.35239
     Eigenvalues ---    0.35371   0.35620   0.35822   0.36048   0.36166
     Eigenvalues ---    0.36526   0.36763   0.38609   0.41217   0.45604
     Eigenvalues ---    0.46122   0.46593   0.47779   0.48051   0.50824
     Eigenvalues ---    0.55521   0.55796   0.57057   0.57173   0.57571
     Eigenvalues ---    0.58037   0.73980   0.81628   0.99747
 RFO step:  Lambda=-1.11010668D-04 EMin= 4.43176559D-04
 Quartic linear search produced a step of -0.25941.
 Iteration  1 RMS(Cart)=  0.01994994 RMS(Int)=  0.00017701
 Iteration  2 RMS(Cart)=  0.00032637 RMS(Int)=  0.00002962
 Iteration  3 RMS(Cart)=  0.00000009 RMS(Int)=  0.00002962
 ITry= 1 IFail=0 DXMaxC= 8.15D-02 DCOld= 1.00D+10 DXMaxT= 7.07D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87503  -0.00017  -0.00004  -0.00006  -0.00010   2.87493
    R2        2.04644  -0.00016   0.00019  -0.00042  -0.00023   2.04622
    R3        2.04627  -0.00012  -0.00004  -0.00012  -0.00016   2.04612
    R4        2.04883  -0.00009   0.00000  -0.00021  -0.00022   2.04861
    R5        2.04968   0.00036   0.00013   0.00064   0.00077   2.05045
    R6        2.81484   0.00019   0.00022  -0.00010   0.00012   2.81496
    R7        2.86358  -0.00016   0.00028   0.00073   0.00101   2.86458
    R8        2.87778  -0.00037   0.00033  -0.00146  -0.00113   2.87666
    R9        2.05070  -0.00029   0.00006  -0.00058  -0.00052   2.05018
   R10        2.04692   0.00000  -0.00004   0.00003  -0.00001   2.04691
   R11        2.05105  -0.00024   0.00014  -0.00071  -0.00056   2.05048
   R12        2.05531  -0.00017   0.00024  -0.00054  -0.00030   2.05501
   R13        2.86341  -0.00006   0.00011  -0.00049  -0.00038   2.86303
   R14        2.77507  -0.00044   0.00026  -0.00131  -0.00105   2.77402
   R15        4.27863   0.00002  -0.00026  -0.00008  -0.00033   4.27830
   R16        4.40617  -0.00023   0.00166  -0.00595  -0.00429   4.40188
   R17        4.36340  -0.00030   0.00077  -0.00866  -0.00790   4.35551
   R18        3.92620  -0.00079   0.00034  -0.00153  -0.00119   3.92501
   R19        3.85875  -0.00022  -0.00029  -0.00122  -0.00151   3.85724
   R20        3.89799   0.00000   0.00020   0.00236   0.00256   3.90054
   R21        1.80355  -0.00022   0.00018  -0.00056  -0.00038   1.80317
   R22        1.80303  -0.00015   0.00021  -0.00048  -0.00026   1.80277
   R23        1.80324   0.00006  -0.00003   0.00002  -0.00001   1.80323
   R24        1.80256   0.00014  -0.00009   0.00026   0.00017   1.80273
   R25        1.91855  -0.00052   0.00020  -0.00106  -0.00086   1.91769
   R26        1.91885  -0.00010   0.00037  -0.00061  -0.00024   1.91861
   R27        1.93500  -0.00011   0.00018   0.00002   0.00019   1.93519
   R28        2.27490  -0.00062  -0.00004  -0.00027  -0.00031   2.27459
   R29        2.45422  -0.00014   0.00031  -0.00015   0.00016   2.45438
   R30        1.81089  -0.00008   0.00005  -0.00035  -0.00030   1.81059
   R31        2.30323  -0.00062   0.00012  -0.00028  -0.00016   2.30307
   R32        2.44688   0.00013   0.00016  -0.00056  -0.00039   2.44649
   R33        1.90412   0.00000   0.00004   0.00001   0.00005   1.90418
   R34        1.90968  -0.00011   0.00016  -0.00040  -0.00024   1.90944
   R35        1.80942   0.00005   0.00011  -0.00004   0.00007   1.80950
    A1        1.91745  -0.00014  -0.00038  -0.00059  -0.00097   1.91649
    A2        1.92753  -0.00013   0.00018   0.00035   0.00052   1.92805
    A3        1.94085   0.00021   0.00046   0.00013   0.00059   1.94144
    A4        1.87528   0.00011  -0.00048   0.00054   0.00007   1.87535
    A5        1.90675  -0.00004   0.00019  -0.00064  -0.00045   1.90630
    A6        1.89459  -0.00002   0.00000   0.00022   0.00022   1.89481
    A7        1.93222  -0.00038  -0.00017  -0.00166  -0.00184   1.93038
    A8        1.93119   0.00069  -0.00048   0.00023  -0.00025   1.93095
    A9        1.97952   0.00047   0.00107   0.00042   0.00149   1.98102
   A10        1.86117  -0.00007   0.00025  -0.00102  -0.00077   1.86040
   A11        1.88111   0.00039  -0.00123   0.00157   0.00034   1.88146
   A12        1.87359  -0.00115   0.00051   0.00046   0.00097   1.87456
   A13        1.94628  -0.00016  -0.00064  -0.00044  -0.00108   1.94520
   A14        1.89658   0.00006   0.00016   0.00038   0.00054   1.89712
   A15        1.95644   0.00000   0.00042   0.00005   0.00047   1.95690
   A16        1.89769   0.00003   0.00004  -0.00009  -0.00005   1.89764
   A17        1.90127   0.00000  -0.00020  -0.00049  -0.00068   1.90059
   A18        1.86291   0.00009   0.00025   0.00063   0.00089   1.86380
   A19        1.90980   0.00018   0.00060   0.00029   0.00089   1.91069
   A20        1.99550  -0.00021  -0.00011  -0.00034  -0.00045   1.99505
   A21        1.97839  -0.00011  -0.00035   0.00032  -0.00003   1.97836
   A22        1.82104  -0.00007  -0.00005  -0.00054  -0.00059   1.82044
   A23        1.87597  -0.00009   0.00026  -0.00120  -0.00094   1.87503
   A24        1.87321   0.00029  -0.00030   0.00132   0.00102   1.87423
   A25        1.62840   0.00020  -0.00020   0.00878   0.00858   1.63698
   A26        1.63639   0.00008   0.00158   0.00581   0.00740   1.64379
   A27        1.74010   0.00031   0.00001  -0.00236  -0.00234   1.73776
   A28        1.72328   0.00002   0.00016  -0.00166  -0.00149   1.72178
   A29        1.58347   0.00000   0.00207  -0.00185   0.00027   1.58374
   A30        1.55935  -0.00004  -0.00222   0.00152  -0.00075   1.55860
   A31        1.49132  -0.00018  -0.00200  -0.00611  -0.00812   1.48320
   A32        1.55838  -0.00022   0.00024  -0.00714  -0.00683   1.55155
   A33        1.54248   0.00014  -0.00054   0.00332   0.00274   1.54523
   A34        1.52644  -0.00008   0.00053  -0.00826  -0.00773   1.51870
   A35        2.81919  -0.00033  -0.00016   0.00386   0.00369   2.82288
   A36        1.43505  -0.00046   0.00016   0.00393   0.00407   1.43912
   A37        1.38527   0.00014  -0.00028   0.00006  -0.00021   1.38506
   A38        1.97417   0.00018  -0.00334   0.01724   0.01398   1.98815
   A39        2.28932  -0.00037  -0.00146  -0.00954  -0.01092   2.27840
   A40        1.85809   0.00013   0.00020  -0.00127  -0.00099   1.85710
   A41        1.99039   0.00006  -0.00049   0.01145   0.01098   2.00137
   A42        2.18990  -0.00037  -0.00011  -0.01354  -0.01362   2.17628
   A43        1.85676   0.00022  -0.00049   0.00151   0.00106   1.85782
   A44        1.93011  -0.00022  -0.00048  -0.00072  -0.00120   1.92891
   A45        1.94232   0.00044   0.00029   0.00143   0.00172   1.94405
   A46        1.96471  -0.00016   0.00069   0.00063   0.00131   1.96603
   A47        1.87537  -0.00005  -0.00034  -0.00049  -0.00083   1.87454
   A48        1.88777   0.00018   0.00000  -0.00117  -0.00118   1.88659
   A49        1.85966  -0.00020  -0.00020   0.00025   0.00004   1.85971
   A50        2.10351  -0.00182  -0.00011   0.00287   0.00276   2.10628
   A51        2.06953   0.00128   0.00006   0.00018   0.00024   2.06978
   A52        2.11012   0.00054   0.00004  -0.00304  -0.00300   2.10712
   A53        2.60095  -0.00025   0.01616  -0.01006   0.00610   2.60706
   A54        1.99870   0.00036  -0.00008   0.00272   0.00264   2.00135
   A55        2.11061   0.00001  -0.00014  -0.00069  -0.00084   2.10978
   A56        2.10065  -0.00020   0.00018  -0.00007   0.00011   2.10076
   A57        2.07128   0.00018  -0.00003   0.00070   0.00067   2.07195
   A58        1.95919  -0.00030  -0.00012  -0.00063  -0.00076   1.95843
   A59        1.92506   0.00008   0.00029  -0.00087  -0.00058   1.92447
   A60        1.92772   0.00005  -0.00026   0.00066   0.00040   1.92812
   A61        1.94396   0.00012   0.00036  -0.00160  -0.00124   1.94272
   A62        1.84004   0.00011  -0.00031   0.00240   0.00208   1.84212
   A63        1.86382  -0.00004   0.00002   0.00026   0.00028   1.86409
   A64        2.01098  -0.00015  -0.00009  -0.00074  -0.00083   2.01015
   A65        1.98011  -0.00008   0.00037  -0.00066  -0.00028   1.97983
   A66        3.11972   0.00001  -0.00220   0.00267   0.00047   3.12019
   A67        3.26478   0.00027   0.00138   0.01459   0.01598   3.28077
   A68        3.10846   0.00015  -0.00006  -0.00167  -0.00174   3.10672
   A69        3.16294  -0.00014   0.00258  -0.00693  -0.00426   3.15868
    D1        1.02391  -0.00013   0.00621  -0.00802  -0.00181   1.02210
    D2       -1.03568  -0.00023   0.00630  -0.00585   0.00045  -1.03523
    D3        3.14096   0.00042   0.00524  -0.00691  -0.00166   3.13929
    D4       -1.04163  -0.00010   0.00692  -0.00854  -0.00162  -1.04325
    D5       -3.10122  -0.00021   0.00701  -0.00637   0.00064  -3.10058
    D6        1.07542   0.00045   0.00595  -0.00743  -0.00147   1.07394
    D7        3.13700  -0.00013   0.00649  -0.00913  -0.00264   3.13436
    D8        1.07741  -0.00024   0.00659  -0.00697  -0.00038   1.07703
    D9       -1.02914   0.00042   0.00553  -0.00802  -0.00249  -1.03163
   D10        1.16018  -0.00001   0.00627   0.00661   0.01288   1.17306
   D11       -0.92288  -0.00009   0.00682   0.00677   0.01359  -0.90929
   D12       -3.00923  -0.00005   0.00639   0.00503   0.01142  -2.99781
   D13       -0.94232   0.00010   0.00659   0.00912   0.01571  -0.92661
   D14       -3.02538   0.00002   0.00714   0.00928   0.01642  -3.00896
   D15        1.17145   0.00007   0.00672   0.00754   0.01426   1.18571
   D16       -2.95456   0.00024   0.00764   0.00759   0.01523  -2.93933
   D17        1.24557   0.00016   0.00819   0.00775   0.01594   1.26151
   D18       -0.84079   0.00020   0.00777   0.00601   0.01377  -0.82702
   D19        2.05793   0.00000   0.00686   0.00630   0.01316   2.07108
   D20       -1.08897  -0.00005   0.00565   0.00804   0.01369  -1.07529
   D21       -2.07978   0.00010   0.00646   0.00559   0.01205  -2.06773
   D22        1.05651   0.00005   0.00525   0.00734   0.01258   1.06909
   D23       -0.08084  -0.00036   0.00640   0.00541   0.01181  -0.06903
   D24        3.05544  -0.00041   0.00519   0.00715   0.01234   3.06778
   D25       -3.06508   0.00001  -0.00246   0.00053  -0.00193  -3.06701
   D26       -1.03015  -0.00007  -0.00219  -0.00016  -0.00235  -1.03250
   D27        1.12456   0.00007  -0.00298   0.00164  -0.00134   1.12321
   D28        1.12662   0.00003  -0.00222   0.00067  -0.00155   1.12507
   D29       -3.12164  -0.00005  -0.00194  -0.00002  -0.00197  -3.12361
   D30       -0.96693   0.00009  -0.00274   0.00178  -0.00096  -0.96789
   D31       -0.92804  -0.00011  -0.00289  -0.00038  -0.00327  -0.93131
   D32        1.10689  -0.00019  -0.00261  -0.00108  -0.00369   1.10320
   D33       -3.02159  -0.00005  -0.00340   0.00072  -0.00268  -3.02427
   D34        2.46151   0.00000  -0.00117   0.00221   0.00104   2.46256
   D35       -0.71910  -0.00012  -0.00108   0.00041  -0.00067  -0.71977
   D36       -1.73616   0.00007  -0.00053   0.00202   0.00150  -1.73466
   D37        1.36642  -0.00005  -0.00044   0.00022  -0.00022   1.36620
   D38        0.25118   0.00007  -0.00039   0.00098   0.00060   0.25177
   D39       -2.92943  -0.00006  -0.00030  -0.00082  -0.00112  -2.93055
   D40       -2.62133   0.00010  -0.00107  -0.00256  -0.00362  -2.62496
   D41        1.48294   0.00010  -0.00166   0.00066  -0.00101   1.48193
   D42       -0.57331   0.00008  -0.00171   0.00047  -0.00123  -0.57454
   D43        1.54914   0.00000  -0.00178  -0.00229  -0.00407   1.54506
   D44       -0.62978   0.00000  -0.00238   0.00092  -0.00146  -0.63124
   D45       -2.68602  -0.00003  -0.00242   0.00073  -0.00168  -2.68771
   D46       -0.40094  -0.00002  -0.00170  -0.00174  -0.00344  -0.40438
   D47       -2.57986  -0.00002  -0.00230   0.00148  -0.00082  -2.58068
   D48        1.64708  -0.00004  -0.00234   0.00129  -0.00104   1.64604
   D49       -0.02424  -0.00007   0.00406  -0.03523  -0.03112  -0.05536
   D50       -2.49364  -0.00005   0.01241  -0.04883  -0.03649  -2.53013
   D51        1.71690   0.00024   0.00419  -0.03750  -0.03325   1.68366
   D52       -0.75250   0.00027   0.01254  -0.05111  -0.03861  -0.79111
   D53       -1.74711  -0.00008   0.00402  -0.03363  -0.02956  -1.77667
   D54        2.06667  -0.00006   0.01237  -0.04723  -0.03492   2.03175
   D55       -3.13270  -0.00023   0.00412  -0.03355  -0.02938   3.12111
   D56        0.68108  -0.00020   0.01247  -0.04716  -0.03475   0.64634
   D57        0.21021  -0.00001   0.00447  -0.01908  -0.01466   0.19556
   D58        2.57900  -0.00009   0.00430  -0.02184  -0.01774   2.56126
   D59       -2.30088   0.00006   0.01065  -0.02860  -0.01773  -2.31861
   D60        0.06790  -0.00001   0.01048  -0.03135  -0.02081   0.04709
   D61        0.22848   0.00004   0.00033   0.01553   0.01580   0.24428
   D62        2.57067   0.00004  -0.00141   0.01679   0.01539   2.58605
   D63       -1.51117  -0.00026   0.00030   0.01836   0.01864  -1.49253
   D64        0.83101  -0.00026  -0.00144   0.01961   0.01822   0.84924
   D65        1.95027   0.00006   0.00042   0.01397   0.01436   1.96463
   D66       -1.99073   0.00006  -0.00131   0.01522   0.01395  -1.97678
   D67       -2.94663   0.00020   0.00015   0.01407   0.01417  -2.93246
   D68       -0.60444   0.00020  -0.00158   0.01532   0.01376  -0.59069
   D69        1.75147  -0.00008  -0.00688   0.03407   0.02718   1.77865
   D70        0.12006  -0.00029  -0.00703   0.02553   0.01848   0.13854
   D71       -2.89650  -0.00004  -0.00524   0.03875   0.03354  -2.86296
   D72       -1.45256  -0.00015  -0.00619   0.02621   0.02001  -1.43255
   D73       -1.36878  -0.00009  -0.00474   0.03135   0.02661  -1.34217
   D74       -2.77923  -0.00003   0.00433  -0.00141   0.00291  -2.77632
   D75       -0.61077  -0.00006   0.00489  -0.00425   0.00064  -0.61013
   D76        1.40432   0.00001   0.00491  -0.00338   0.00153   1.40585
   D77       -1.15192   0.00016   0.00378   0.00771   0.01149  -1.14043
   D78        1.01655   0.00013   0.00434   0.00487   0.00921   1.02576
   D79        3.03163   0.00020   0.00436   0.00574   0.01010   3.04174
   D80        1.87113  -0.00013   0.00282  -0.00782  -0.00501   1.86612
   D81       -2.24359  -0.00016   0.00338  -0.01066  -0.00729  -2.25088
   D82       -0.22851  -0.00009   0.00340  -0.00979  -0.00640  -0.23490
   D83        0.42463   0.00003   0.00364   0.00643   0.01008   0.43471
   D84        2.59309   0.00000   0.00420   0.00359   0.00780   2.60089
   D85       -1.67500   0.00007   0.00422   0.00447   0.00869  -1.66631
   D86        0.34017  -0.00002   0.00217   0.00120   0.00337   0.34353
   D87        2.50863  -0.00005   0.00273  -0.00164   0.00109   2.50972
   D88       -1.75947   0.00002   0.00275  -0.00076   0.00198  -1.75749
   D89        1.36496  -0.00004  -0.00432   0.00184  -0.00252   1.36244
   D90       -1.75941  -0.00017  -0.00180  -0.00577  -0.00754  -1.76695
   D91        2.95946   0.00002  -0.00196   0.00049  -0.00149   2.95797
   D92       -0.20911  -0.00002  -0.00245  -0.00085  -0.00329  -0.21241
   D93        1.86619  -0.00104  -0.00644  -0.04144  -0.04788   1.81831
   D94       -1.26997  -0.00099  -0.00519  -0.04324  -0.04843  -1.31840
   D95       -0.01595   0.00019   0.00135   0.00351   0.00486  -0.01109
   D96        3.12031   0.00014   0.00013   0.00528   0.00541   3.12572
   D97        0.02880   0.00001   0.00221   0.00022   0.00242   0.03122
   D98       -3.07442   0.00014   0.00211   0.00201   0.00412  -3.07030
   D99        0.04679  -0.00003  -0.00072  -0.00065  -0.00136   0.04543
   D100      -3.13295  -0.00016  -0.00063  -0.00244  -0.00307  -3.13602
         Item               Value     Threshold  Converged?
 Maximum Force            0.001822     0.000450     NO 
 RMS     Force            0.000287     0.000300     YES
 Maximum Displacement     0.081521     0.001800     NO 
 RMS     Displacement     0.019949     0.001200     NO 
 Predicted change in Energy=-6.238371D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar 23 21:40:32 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.557147   -1.365662   -0.384404
      2          6           0        3.168772   -1.299358    0.234076
      3          1           0        4.903446   -2.391492   -0.399573
      4          1           0        5.262197   -0.793660    0.205582
      5          1           0        4.555729   -0.974440   -1.395430
      6          1           0        3.180459   -1.699849    1.242445
      7          6           0       -4.166719   -1.301632   -0.154152
      8          6           0       -2.857651   -0.754650    0.397599
      9          1           0       -4.087709   -1.527540   -1.212337
     10          1           0       -4.940625   -0.556773   -0.014412
     11          1           0       -4.491195   -2.193259    0.372244
     12          1           0       -2.948787   -0.611011    1.471674
     13         29           0       -0.448664    0.788401   -0.236613
     14         17           0       -0.391104    3.045782   -0.399430
     15          8           0       -0.422502    0.801223    2.092578
     16          8           0       -0.521934    0.457269   -2.516360
     17          1           0       -0.305538    1.226621   -3.037730
     18          1           0       -0.141274   -0.291363   -2.968791
     19          1           0       -0.347074    1.672726    2.473736
     20          1           0       -0.015101    0.200311    2.711459
     21          7           0        2.207718   -2.131049   -0.542848
     22          6           0        2.602729    0.105322    0.299907
     23          8           0        1.588620    0.386833   -0.284165
     24          8           0        3.232295    0.996726    1.004132
     25          1           0        4.021172    0.675574    1.442921
     26          1           0        2.439018   -3.115417   -0.457187
     27          1           0        2.231286   -1.898433   -1.530846
     28          1           0        1.238908   -2.004136   -0.236258
     29          6           0       -1.676483   -1.690947    0.244060
     30          7           0       -2.473526    0.535651   -0.187584
     31          8           0       -0.572187   -1.262896   -0.043354
     32          8           0       -1.814645   -2.959772    0.460981
     33          1           0       -2.712552   -3.213881    0.675645
     34          1           0       -2.924940    1.290258    0.304499
     35          1           0       -2.776795    0.591619   -1.149806
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.521348   0.000000
     3  H    1.082811   2.145544   0.000000
     4  H    1.082758   2.153828   1.745847   0.000000
     5  H    1.084080   2.164373   1.766543   1.759266   0.000000
     6  H    2.157218   1.085052   2.478563   2.495977   3.062020
     7  C    8.727139   7.345757   9.138704   9.449440   8.816401
     8  C    7.480916   6.053199   7.971785   8.122212   7.630299
     9  H    8.685920   7.402748   9.069060   9.485242   8.663051
    10  H    9.539333   8.147116  10.020991  10.207943   9.605332
    11  H    9.117562   7.713186   9.428376   9.854711   9.298227
    12  H    7.768757   6.279331   8.266150   8.310032   8.041774
    13  Cu   5.451603   4.203110   6.227628   5.942423   5.430876
    14  Cl   6.629198   5.652813   7.589216   6.860552   6.451772
    15  O    5.968898   4.556723   6.691036   6.198404   6.332611
    16  O    5.802187   4.926656   6.483129   6.513829   5.393416
    17  H    6.116027   5.399641   6.869070   6.752799   5.583345
    18  H    5.468852   4.714956   6.038263   6.287006   5.000390
    19  H    6.438335   5.119623   7.234758   6.533874   6.783466
    20  H    5.739521   4.303892   6.370876   5.925984   6.256122
    21  N    2.476033   1.489612   2.712067   3.417397   2.752780
    22  C    2.540045   1.515871   3.466504   2.808886   2.802545
    23  O    3.448687   2.368268   4.326717   3.889549   3.448436
    24  O    3.043706   2.422607   4.030279   2.821997   3.375629
    25  H    2.791600   2.467439   3.685117   2.286876   3.326339
    26  H    2.748348   2.075682   2.569201   3.714857   3.153498
    27  H    2.647226   2.086317   2.943352   3.663622   2.505022
    28  H    3.382353   2.107676   3.688571   4.224610   3.661319
    29  C    6.273669   4.861063   6.648345   6.996563   6.483963
    30  N    7.285883   5.948157   7.939320   7.858948   7.290383
    31  O    5.141687   3.751409   5.602068   5.858514   5.311011
    32  O    6.622356   5.257651   6.796781   7.405333   6.925999
    33  H    7.575496   6.200834   7.735363   8.347159   7.882408
    34  H    7.969324   6.621510   8.679552   8.448770   7.998689
    35  H    7.629122   6.390672   8.273325   8.269309   7.501919
                    6          7          8          9         10
     6  H    0.000000
     7  C    7.489331   0.000000
     8  C    6.169760   1.522261   0.000000
     9  H    7.673454   1.084911   2.168477   0.000000
    10  H    8.296886   1.083177   2.132531   1.762066   0.000000
    11  H    7.736600   1.085070   2.176857   1.765468   1.740567
    12  H    6.229428   2.145606   1.087463   3.056318   2.485721
    13  Cu   4.642148   4.266025   2.930264   4.422472   4.694313
    14  Cl   6.162210   5.763284   4.600260   5.936412   5.815908
    15  O    4.467596   4.846541   3.350171   5.457045   5.166914
    16  O    5.699955   4.685960   3.926256   4.284238   5.178114
    17  H    6.247904   5.442041   4.715952   5.022179   5.814205
    18  H    5.545471   5.014682   4.350393   4.493062   5.642035
    19  H    5.033272   5.508384   4.062696   6.149893   5.679988
    20  H    3.997526   5.263411   3.787610   5.913356   5.680171
    21  N    2.078324   6.439912   5.332624   6.359625   7.338692
    22  C    2.116788   6.929006   5.528549   7.050892   7.578876
    23  O    3.036236   5.999312   4.640809   6.061933   6.602590
    24  O    2.707582   7.833867   6.365740   8.054011   8.381373
    25  H    2.527771   8.573304   7.103270   8.812380   9.162767
    26  H    2.332877   6.856924   5.861620   6.759420   7.823160
    27  H    2.937942   6.571600   5.560973   6.337878   7.452243
    28  H    2.459425   5.451702   4.329525   5.436241   6.350646
    29  C    4.958501   2.551747   1.515053   2.821667   3.465225
    30  N    6.245797   2.498726   1.467947   2.812911   2.703694
    31  O    3.990809   3.596448   2.382457   3.714223   4.425235
    32  O    5.210485   2.942800   2.440173   3.165138   3.971417
    33  H    6.110739   2.541626   2.479149   2.880847   3.535635
    34  H    6.862680   2.910373   2.048132   3.404822   2.752493
    35  H    6.816345   2.551003   2.052666   2.492637   2.700015
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.468051   0.000000
    13  Cu   5.059946   3.335748   0.000000
    14  Cl   6.697296   4.838896   2.263978   0.000000
    15  O    5.336734   2.960075   2.329374   3.353973   0.000000
    16  O    5.578922   4.789077   2.304834   3.346477   4.622824
    17  H    6.390871   5.540613   2.838799   3.205823   5.149244
    18  H    5.805302   5.263272   2.953840   4.219073   5.185585
    19  H    6.044489   3.603956   2.852779   3.184698   0.954195
    20  H    5.588964   3.286613   3.037262   4.232696   0.953983
    21  N    6.761413   5.740937   3.958956   5.794310   4.739382
    22  C    7.457377   5.718873   3.172610   4.254223   3.584686
    23  O    6.637160   4.966561   2.077028   3.317018   3.140898
    24  O    8.380190   6.403842   3.890027   4.392907   3.818439
    25  H    9.046378   7.087768   4.776296   5.336696   4.492669
    26  H    7.040326   6.246679   4.860777   6.780362   5.479933
    27  H    6.992884   6.124193   4.009519   5.709842   5.240222
    28  H    5.765425   4.732296   3.262845   5.308977   4.006719
    29  C    2.862054   2.071727   2.808158   4.950039   3.346699
    30  N    3.439673   2.072160   2.041164   3.268350   3.078370
    31  O    4.049312   2.892835   2.064079   4.327157   2.974087
    32  O    2.785559   2.797223   4.049856   6.231649   4.329578
    33  H    2.072992   2.732106   4.687820   6.762270   4.834572
    34  H    3.820031   2.231074   2.583912   3.161914   3.114254
    35  H    3.607125   2.889300   2.508553   3.503927   4.012441
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954231   0.000000
    18  H    0.953963   1.528402   0.000000
    19  H    5.138966   5.529647   5.789741   0.000000
    20  H    5.258612   5.847294   5.702885   1.527981   0.000000
    21  N    4.247957   4.880045   3.845439   5.485932   4.578939
    22  C    4.221225   4.566744   4.286175   3.985427   3.560568
    23  O    3.072799   3.446041   3.264919   3.606446   3.403010
    24  O    5.174853   5.376408   5.368822   3.927925   3.754307
    25  H    6.030205   6.253024   6.141997   4.597658   4.257530
    26  H    5.076566   5.748486   4.576171   6.267291   5.201641
    27  H    3.755102   4.297923   3.206150   5.952965   5.239096
    28  H    3.789188   4.546576   3.507881   4.835154   3.888594
    29  C    3.683441   4.600201   3.825979   4.248891   3.524926
    30  N    3.039417   3.647046   3.722695   3.591289   3.815856
    31  O    3.012848   3.903215   3.112513   3.873538   3.168646
    32  O    4.712943   5.660766   4.656598   5.259751   4.276580
    33  H    5.335265   6.269046   5.332400   5.719051   4.803903
    34  H    3.798099   4.246859   4.578728   3.390761   3.930471
    35  H    2.640061   3.174051   3.321797   4.494707   4.763344
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.422318   0.000000
    23  O    2.605749   1.203664   0.000000
    24  O    3.636740   1.298802   2.175625   0.000000
    25  H    3.887034   1.908834   2.997250   0.958124   0.000000
    26  H    1.014800   3.312576   3.608167   4.435591   4.526062
    27  H    1.015285   2.739463   2.681356   3.976188   4.321168
    28  H    1.024059   2.568520   2.416883   3.810161   4.212064
    29  C    3.987472   4.641267   3.906032   5.647778   6.284979
    30  N    5.399217   5.117733   4.066018   5.847150   6.697702
    31  O    2.954836   3.474182   2.729227   4.547218   5.202463
    32  O    4.227748   5.379027   4.830860   6.435875   6.945265
    33  H    5.183272   6.277778   5.690910   7.292346   7.814065
    34  H    6.226356   5.653248   4.640573   6.203804   7.065572
    35  H    5.711978   5.592623   4.455123   6.396305   7.276100
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.636138   0.000000
    28  H    1.650461   1.634608   0.000000
    29  C    4.411146   4.296976   2.971245   0.000000
    30  N    6.126669   5.464830   4.498339   2.404024   0.000000
    31  O    3.559557   3.236664   1.966396   1.218731   2.621195
    32  O    4.354412   4.632857   3.274686   1.294627   3.615625
    33  H    5.275573   5.571403   4.231913   1.891833   3.855034
    34  H    6.982992   6.334264   5.336954   3.232627   1.007647
    35  H    6.436346   5.605928   4.868099   2.891999   1.010434
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.162740   0.000000
    33  H    2.984035   0.957544   0.000000
    34  H    3.489275   4.395452   4.524393   0.000000
    35  H    3.086059   4.016559   4.221164   1.620200   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.75D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.569610   -1.211967    0.459915
      2          6           0       -3.190532   -1.214756   -0.182451
      3          1           0       -4.941337   -2.226180    0.535227
      4          1           0       -5.269786   -0.653909   -0.148927
      5          1           0       -4.541447   -0.767819    1.448434
      6          1           0       -3.229148   -1.667748   -1.167664
      7          6           0        4.148036   -1.387472    0.092762
      8          6           0        2.844127   -0.836630   -0.467301
      9          1           0        4.081050   -1.554778    1.162600
     10          1           0        4.938017   -0.671486   -0.098464
     11          1           0        4.441110   -2.313922   -0.390119
     12          1           0        2.920895   -0.752608   -1.548791
     13         29           0        0.485706    0.800115    0.120375
     14         17           0        0.487755    3.063688    0.163114
     15          8           0        0.420964    0.690005   -2.205494
     16          8           0        0.588688    0.588622    2.413174
     17          1           0        0.400482    1.389930    2.895917
     18          1           0        0.196903   -0.124781    2.910775
     19          1           0        0.361156    1.541724   -2.631506
     20          1           0       -0.011727    0.067915   -2.785034
     21          7           0       -2.237887   -2.028797    0.622999
     22          6           0       -2.590464    0.169233   -0.331976
     23          8           0       -1.559969    0.454832    0.220580
     24          8           0       -3.209053    1.038107   -1.073118
     25          1           0       -4.012990    0.714780   -1.481953
     26          1           0       -2.495308   -3.009966    0.593655
     27          1           0       -2.239078   -1.743549    1.597389
     28          1           0       -1.271445   -1.943606    0.295234
     29          6           0        1.642478   -1.732380   -0.245813
     30          7           0        2.502456    0.492470    0.053873
     31          8           0        0.554271   -1.261066    0.035209
     32          8           0        1.744991   -3.014095   -0.396669
     33          1           0        2.632501   -3.302536   -0.611189
     34          1           0        2.964451    1.207890   -0.484724
     35          1           0        2.823072    0.591499    1.006960
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4854669      0.2978182      0.2266344
 Leave Link  202 at Tue Mar 23 21:40:32 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1982.7938195619 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2669
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.30D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     181
 GePol: Fraction of low-weight points (<1% of avg)   =       6.78%
 GePol: Cavity surface area                          =    350.537 Ang**2
 GePol: Cavity volume                                =    365.677 Ang**3
 Leave Link  301 at Tue Mar 23 21:40:32 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  7.91D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   538   538   538   538   538 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar 23 21:40:33 2021, MaxMem=   805306368 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar 23 21:40:33 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/jdb488/Gau-12300.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000228   -0.000004   -0.000193 Ang=   0.03 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.78057934747    
 Leave Link  401 at Tue Mar 23 21:40:45 2021, MaxMem=   805306368 cpu:        45.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21370683.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2659.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.40D-15 for   1447   1322.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   2659.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.89D-12 for   2180   2165.
 E= -2901.19519373357    
 DIIS: error= 8.96D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.19519373357     IErMin= 1 ErrMin= 8.96D-04
 ErrMax= 8.96D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-03 BMatP= 3.89D-03
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.96D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.432 Goal=   None    Shift=    0.000
 Gap=     0.431 Goal=   None    Shift=    0.000
 RMSDP=4.03D-04 MaxDP=5.19D-02              OVMax= 5.93D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.03D-04    CP:  1.00D+00
 E= -2901.19647214791     Delta-E=       -0.001278414343 Rises=F Damp=F
 DIIS: error= 1.96D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.19647214791     IErMin= 2 ErrMin= 1.96D-04
 ErrMax= 1.96D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-05 BMatP= 3.89D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03
 Coeff-Com: -0.126D+00 0.113D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.126D+00 0.113D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.34D-05 MaxDP=5.42D-03 DE=-1.28D-03 OVMax= 2.28D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.37D-05    CP:  1.00D+00  1.07D+00
 E= -2901.19651548765     Delta-E=       -0.000043339735 Rises=F Damp=F
 DIIS: error= 1.14D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.19651548765     IErMin= 3 ErrMin= 1.14D-04
 ErrMax= 1.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-05 BMatP= 9.93D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03
 Coeff-Com: -0.598D-01 0.455D+00 0.605D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.598D-01 0.455D+00 0.605D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.13D-05 MaxDP=2.32D-03 DE=-4.33D-05 OVMax= 8.16D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.05D-05    CP:  1.00D+00  1.06D+00  9.00D-01
 E= -2901.19652041643     Delta-E=       -0.000004928776 Rises=F Damp=F
 DIIS: error= 5.06D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.19652041643     IErMin= 4 ErrMin= 5.06D-05
 ErrMax= 5.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-06 BMatP= 2.90D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.271D-02-0.641D-01 0.293D+00 0.768D+00
 Coeff:      0.271D-02-0.641D-01 0.293D+00 0.768D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.57D-06 MaxDP=7.83D-04 DE=-4.93D-06 OVMax= 4.26D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.10D-06    CP:  1.00D+00  1.06D+00  9.81D-01  8.86D-01
 E= -2901.19652195464     Delta-E=       -0.000001538209 Rises=F Damp=F
 DIIS: error= 2.74D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.19652195464     IErMin= 5 ErrMin= 2.74D-05
 ErrMax= 2.74D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-07 BMatP= 6.04D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.384D-02-0.419D-01 0.409D-01 0.176D+00 0.821D+00
 Coeff:      0.384D-02-0.419D-01 0.409D-01 0.176D+00 0.821D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.44D-06 MaxDP=1.11D-04 DE=-1.54D-06 OVMax= 2.73D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.18D-06    CP:  1.00D+00  1.06D+00  9.99D-01  9.07D-01  1.09D+00
 E= -2901.19652220120     Delta-E=       -0.000000246560 Rises=F Damp=F
 DIIS: error= 2.61D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.19652220120     IErMin= 6 ErrMin= 2.61D-05
 ErrMax= 2.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 2.94D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.937D-03-0.409D-02-0.385D-01-0.780D-01 0.330D+00 0.790D+00
 Coeff:      0.937D-03-0.409D-02-0.385D-01-0.780D-01 0.330D+00 0.790D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=8.07D-07 MaxDP=8.47D-05 DE=-2.47D-07 OVMax= 2.80D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.99D-07    CP:  1.00D+00  1.06D+00  1.01D+00  9.12D-01  1.19D+00
                    CP:  1.40D+00
 E= -2901.19652238700     Delta-E=       -0.000000185800 Rises=F Damp=F
 DIIS: error= 2.37D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.19652238700     IErMin= 7 ErrMin= 2.37D-05
 ErrMax= 2.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 1.70D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.100D-02 0.141D-01-0.307D-01-0.983D-01-0.174D+00 0.383D+00
 Coeff-Com:  0.907D+00
 Coeff:     -0.100D-02 0.141D-01-0.307D-01-0.983D-01-0.174D+00 0.383D+00
 Coeff:      0.907D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=7.84D-07 MaxDP=1.06D-04 DE=-1.86D-07 OVMax= 3.46D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.36D-07    CP:  1.00D+00  1.06D+00  1.01D+00  9.11D-01  1.28D+00
                    CP:  1.73D+00  1.74D+00
 E= -2901.19652258317     Delta-E=       -0.000000196176 Rises=F Damp=F
 DIIS: error= 2.17D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.19652258317     IErMin= 8 ErrMin= 2.17D-05
 ErrMax= 2.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-08 BMatP= 1.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-02 0.909D-02 0.916D-02 0.349D-02-0.262D+00-0.377D+00
 Coeff-Com:  0.373D+00 0.125D+01
 Coeff:     -0.103D-02 0.909D-02 0.916D-02 0.349D-02-0.262D+00-0.377D+00
 Coeff:      0.373D+00 0.125D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.06D-06 MaxDP=1.61D-04 DE=-1.96D-07 OVMax= 5.27D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.36D-07    CP:  1.00D+00  1.06D+00  1.01D+00  9.12D-01  1.35D+00
                    CP:  2.18D+00  2.90D+00  2.15D+00
 E= -2901.19652284133     Delta-E=       -0.000000258162 Rises=F Damp=F
 DIIS: error= 1.81D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.19652284133     IErMin= 9 ErrMin= 1.81D-05
 ErrMax= 1.81D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-08 BMatP= 8.55D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.128D-02-0.207D-01 0.535D-01 0.162D+00 0.183D+00-0.797D+00
 Coeff-Com: -0.129D+01 0.373D+00 0.234D+01
 Coeff:      0.128D-02-0.207D-01 0.535D-01 0.162D+00 0.183D+00-0.797D+00
 Coeff:     -0.129D+01 0.373D+00 0.234D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.67D-06 MaxDP=4.17D-04 DE=-2.58D-07 OVMax= 1.36D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.97D-06    CP:  1.00D+00  1.06D+00  1.01D+00  9.18D-01  1.45D+00
                    CP:  2.93D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19652330890     Delta-E=       -0.000000467568 Rises=F Damp=F
 DIIS: error= 8.90D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.19652330890     IErMin=10 ErrMin= 8.90D-06
 ErrMax= 8.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-08 BMatP= 6.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.170D-02-0.217D-01 0.310D-01 0.110D+00 0.317D+00-0.262D+00
 Coeff-Com: -0.119D+01-0.588D+00 0.155D+01 0.105D+01
 Coeff:      0.170D-02-0.217D-01 0.310D-01 0.110D+00 0.317D+00-0.262D+00
 Coeff:     -0.119D+01-0.588D+00 0.155D+01 0.105D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.16D-06 MaxDP=3.36D-04 DE=-4.68D-07 OVMax= 1.10D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.05D-06    CP:  1.00D+00  1.07D+00  1.01D+00  9.16D-01  1.53D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
 E= -2901.19652347835     Delta-E=       -0.000000169443 Rises=F Damp=F
 DIIS: error= 2.34D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.19652347835     IErMin=11 ErrMin= 2.34D-06
 ErrMax= 2.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-09 BMatP= 2.71D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.254D-03-0.221D-02-0.163D-02-0.265D-02 0.517D-01 0.101D+00
 Coeff-Com: -0.525D-01-0.267D+00-0.999D-01 0.337D+00 0.936D+00
 Coeff:      0.254D-03-0.221D-02-0.163D-02-0.265D-02 0.517D-01 0.101D+00
 Coeff:     -0.525D-01-0.267D+00-0.999D-01 0.337D+00 0.936D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=6.57D-07 MaxDP=9.73D-05 DE=-1.69D-07 OVMax= 3.21D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.59D-07    CP:  1.00D+00  1.07D+00  1.01D+00  9.17D-01  1.57D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.22D+00
                    CP:  1.27D+00
 E= -2901.19652349317     Delta-E=       -0.000000014825 Rises=F Damp=F
 DIIS: error= 2.06D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.19652349317     IErMin=12 ErrMin= 2.06D-06
 ErrMax= 2.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 4.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-03 0.190D-02-0.477D-02-0.160D-01-0.186D-01 0.768D-01
 Coeff-Com:  0.148D+00-0.528D-01-0.256D+00 0.115D-01 0.458D+00 0.652D+00
 Coeff:     -0.108D-03 0.190D-02-0.477D-02-0.160D-01-0.186D-01 0.768D-01
 Coeff:      0.148D+00-0.528D-01-0.256D+00 0.115D-01 0.458D+00 0.652D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.19D-07 MaxDP=1.46D-05 DE=-1.48D-08 OVMax= 5.00D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.58D-08    CP:  1.00D+00  1.07D+00  1.01D+00  9.17D-01  1.57D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.26D+00
                    CP:  1.33D+00  1.15D+00
 E= -2901.19652349507     Delta-E=       -0.000000001904 Rises=F Damp=F
 DIIS: error= 1.99D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.19652349507     IErMin=13 ErrMin= 1.99D-06
 ErrMax= 1.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-10 BMatP= 1.66D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.582D-04 0.553D-03 0.105D-03-0.229D-03-0.113D-01-0.214D-01
 Coeff-Com:  0.214D-01 0.523D-01 0.122D-01-0.731D-01-0.172D+00 0.168D-01
 Coeff-Com:  0.117D+01
 Coeff:     -0.582D-04 0.553D-03 0.105D-03-0.229D-03-0.113D-01-0.214D-01
 Coeff:      0.214D-01 0.523D-01 0.122D-01-0.731D-01-0.172D+00 0.168D-01
 Coeff:      0.117D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=8.42D-08 MaxDP=1.10D-05 DE=-1.90D-09 OVMax= 2.86D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.79D-08    CP:  1.00D+00  1.07D+00  1.01D+00  9.17D-01  1.57D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.27D+00
                    CP:  1.35D+00  1.35D+00  1.88D+00
 E= -2901.19652349683     Delta-E=       -0.000000001751 Rises=F Damp=F
 DIIS: error= 1.86D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.19652349683     IErMin=14 ErrMin= 1.86D-06
 ErrMax= 1.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-10 BMatP= 8.20D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.126D-03-0.209D-02 0.481D-02 0.162D-01 0.232D-01-0.714D-01
 Coeff-Com: -0.167D+00 0.539D-01 0.253D+00 0.659D-02-0.426D+00-0.696D+00
 Coeff-Com: -0.260D+00 0.227D+01
 Coeff:      0.126D-03-0.209D-02 0.481D-02 0.162D-01 0.232D-01-0.714D-01
 Coeff:     -0.167D+00 0.539D-01 0.253D+00 0.659D-02-0.426D+00-0.696D+00
 Coeff:     -0.260D+00 0.227D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.99D-07 MaxDP=2.76D-05 DE=-1.75D-09 OVMax= 7.26D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.00D-08    CP:  1.00D+00  1.07D+00  1.01D+00  9.17D-01  1.57D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.29D+00
                    CP:  1.39D+00  1.75D+00  3.00D+00  3.00D+00
 E= -2901.19652350078     Delta-E=       -0.000000003952 Rises=F Damp=F
 DIIS: error= 1.50D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.19652350078     IErMin=15 ErrMin= 1.50D-06
 ErrMax= 1.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-10 BMatP= 6.74D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-03-0.133D-02 0.150D-02 0.523D-02 0.226D-01 0.391D-02
 Coeff-Com: -0.857D-01-0.380D-01 0.603D-01 0.907D-01 0.745D-01-0.224D+00
 Coeff-Com: -0.150D+01 0.664D+00 0.193D+01
 Coeff:      0.110D-03-0.133D-02 0.150D-02 0.523D-02 0.226D-01 0.391D-02
 Coeff:     -0.857D-01-0.380D-01 0.603D-01 0.907D-01 0.745D-01-0.224D+00
 Coeff:     -0.150D+01 0.664D+00 0.193D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.19D-07 MaxDP=4.50D-05 DE=-3.95D-09 OVMax= 1.19D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.78D-07    CP:  1.00D+00  1.07D+00  1.01D+00  9.17D-01  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.33D+00
                    CP:  1.45D+00  2.38D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19652350509     Delta-E=       -0.000000004308 Rises=F Damp=F
 DIIS: error= 9.37D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.19652350509     IErMin=16 ErrMin= 9.37D-07
 ErrMax= 9.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-10 BMatP= 4.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.513D-04 0.992D-03-0.277D-02-0.896D-02-0.846D-02 0.501D-01
 Coeff-Com:  0.722D-01-0.341D-01-0.151D+00 0.243D-01 0.299D+00 0.397D+00
 Coeff-Com: -0.335D+00-0.127D+01 0.682D+00 0.129D+01
 Coeff:     -0.513D-04 0.992D-03-0.277D-02-0.896D-02-0.846D-02 0.501D-01
 Coeff:      0.722D-01-0.341D-01-0.151D+00 0.243D-01 0.299D+00 0.397D+00
 Coeff:     -0.335D+00-0.127D+01 0.682D+00 0.129D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.29D-07 MaxDP=3.29D-05 DE=-4.31D-09 OVMax= 8.64D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.29D-07    CP:  1.00D+00  1.07D+00  1.01D+00  9.18D-01  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.35D+00
                    CP:  1.49D+00  2.80D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.92D+00
 E= -2901.19652350679     Delta-E=       -0.000000001705 Rises=F Damp=F
 DIIS: error= 5.06D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.19652350679     IErMin=17 ErrMin= 5.06D-07
 ErrMax= 5.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-11 BMatP= 1.91D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.400D-04 0.541D-03-0.928D-03-0.276D-02-0.839D-02 0.665D-02
 Coeff-Com:  0.328D-01 0.125D-01-0.416D-01-0.257D-01 0.166D-01 0.131D+00
 Coeff-Com:  0.416D+00-0.398D+00-0.496D+00 0.196D+00 0.116D+01
 Coeff:     -0.400D-04 0.541D-03-0.928D-03-0.276D-02-0.839D-02 0.665D-02
 Coeff:      0.328D-01 0.125D-01-0.416D-01-0.257D-01 0.166D-01 0.131D+00
 Coeff:      0.416D+00-0.398D+00-0.496D+00 0.196D+00 0.116D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=9.12D-08 MaxDP=1.27D-05 DE=-1.71D-09 OVMax= 3.29D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.65D-08    CP:  1.00D+00  1.07D+00  1.01D+00  9.18D-01  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.36D+00
                    CP:  1.51D+00  2.95D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.25D+00  1.42D+00
 E= -2901.19652350703     Delta-E=       -0.000000000242 Rises=F Damp=F
 DIIS: error= 3.37D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.19652350703     IErMin=18 ErrMin= 3.37D-07
 ErrMax= 3.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-11 BMatP= 7.04D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.139D-04-0.347D-03 0.116D-02 0.375D-02 0.205D-02-0.244D-01
 Coeff-Com: -0.275D-01 0.226D-01 0.656D-01-0.214D-01-0.152D+00-0.167D+00
 Coeff-Com:  0.307D+00 0.556D+00-0.524D+00-0.630D+00 0.366D+00 0.122D+01
 Coeff:      0.139D-04-0.347D-03 0.116D-02 0.375D-02 0.205D-02-0.244D-01
 Coeff:     -0.275D-01 0.226D-01 0.656D-01-0.214D-01-0.152D+00-0.167D+00
 Coeff:      0.307D+00 0.556D+00-0.524D+00-0.630D+00 0.366D+00 0.122D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=6.09D-08 MaxDP=8.18D-06 DE=-2.42D-10 OVMax= 2.08D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.80D-08    CP:  1.00D+00  1.07D+00  1.01D+00  9.18D-01  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.37D+00
                    CP:  1.51D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.44D+00  1.69D+00  1.91D+00
 E= -2901.19652350719     Delta-E=       -0.000000000159 Rises=F Damp=F
 DIIS: error= 2.26D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.19652350719     IErMin=19 ErrMin= 2.26D-07
 ErrMax= 2.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 3.68D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.152D-04-0.209D-03 0.427D-03 0.110D-02 0.310D-02-0.310D-02
 Coeff-Com: -0.129D-01-0.348D-02 0.162D-01 0.908D-02-0.843D-02-0.523D-01
 Coeff-Com: -0.130D+00 0.155D+00 0.141D+00-0.744D-01-0.382D+00 0.210D-01
 Coeff-Com:  0.132D+01
 Coeff:      0.152D-04-0.209D-03 0.427D-03 0.110D-02 0.310D-02-0.310D-02
 Coeff:     -0.129D-01-0.348D-02 0.162D-01 0.908D-02-0.843D-02-0.523D-01
 Coeff:     -0.130D+00 0.155D+00 0.141D+00-0.744D-01-0.382D+00 0.210D-01
 Coeff:      0.132D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.00D-08 MaxDP=3.88D-06 DE=-1.59D-10 OVMax= 9.35D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.21D-09    CP:  1.00D+00  1.07D+00  1.01D+00  9.18D-01  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.37D+00
                    CP:  1.52D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.53D+00  1.80D+00  2.43D+00  1.63D+00
 E= -2901.19652350725     Delta-E=       -0.000000000060 Rises=F Damp=F
 DIIS: error= 1.78D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19652350725     IErMin=20 ErrMin= 1.78D-07
 ErrMax= 1.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 1.79D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.624D-05 0.157D-03-0.520D-03-0.171D-02-0.805D-03 0.108D-01
 Coeff-Com:  0.125D-01-0.108D-01-0.291D-01 0.101D-01 0.697D-01 0.708D-01
 Coeff-Com: -0.146D+00-0.242D+00 0.237D+00 0.298D+00-0.190D+00-0.552D+00
 Coeff-Com:  0.285D-01 0.144D+01
 Coeff:     -0.624D-05 0.157D-03-0.520D-03-0.171D-02-0.805D-03 0.108D-01
 Coeff:      0.125D-01-0.108D-01-0.291D-01 0.101D-01 0.697D-01 0.708D-01
 Coeff:     -0.146D+00-0.242D+00 0.237D+00 0.298D+00-0.190D+00-0.552D+00
 Coeff:      0.285D-01 0.144D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.04D-08 MaxDP=2.62D-06 DE=-6.00D-11 OVMax= 5.93D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.19652350719     Delta-E=        0.000000000065 Rises=F Damp=F
 DIIS: error= 1.46D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.19652350725     IErMin=20 ErrMin= 1.46D-07
 ErrMax= 1.46D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-12 BMatP= 1.21D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.747D-04-0.368D-03-0.735D-03-0.116D-02 0.302D-02 0.938D-02
 Coeff-Com: -0.193D-02-0.122D-01-0.345D-02 0.176D-01 0.471D-01 0.682D-01
 Coeff-Com: -0.152D+00-0.727D-01 0.125D+00 0.299D+00-0.133D+00-0.126D+01
 Coeff-Com:  0.383D+00 0.169D+01
 Coeff:      0.747D-04-0.368D-03-0.735D-03-0.116D-02 0.302D-02 0.938D-02
 Coeff:     -0.193D-02-0.122D-01-0.345D-02 0.176D-01 0.471D-01 0.682D-01
 Coeff:     -0.152D+00-0.727D-01 0.125D+00 0.299D+00-0.133D+00-0.126D+01
 Coeff:      0.383D+00 0.169D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.59D-08 MaxDP=3.16D-06 DE= 6.55D-11 OVMax= 7.96D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.59D-08    CP:  1.00D+00
 E= -2901.19652350731     Delta-E=       -0.000000000128 Rises=F Damp=F
 DIIS: error= 9.21D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19652350731     IErMin=20 ErrMin= 9.21D-08
 ErrMax= 9.21D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-12 BMatP= 8.43D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.657D-04 0.405D-03-0.896D-03-0.460D-02-0.985D-03 0.802D-02
 Coeff-Com:  0.881D-02-0.102D-01-0.375D-01-0.192D-01 0.140D+00 0.900D-01
 Coeff-Com: -0.207D+00-0.169D+00 0.273D+00 0.382D+00-0.492D+00-0.112D+01
 Coeff-Com:  0.588D+00 0.157D+01
 Coeff:      0.657D-04 0.405D-03-0.896D-03-0.460D-02-0.985D-03 0.802D-02
 Coeff:      0.881D-02-0.102D-01-0.375D-01-0.192D-01 0.140D+00 0.900D-01
 Coeff:     -0.207D+00-0.169D+00 0.273D+00 0.382D+00-0.492D+00-0.112D+01
 Coeff:      0.588D+00 0.157D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.01D-08 MaxDP=3.60D-06 DE=-1.28D-10 OVMax= 9.38D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.70D-09    CP:  1.00D+00  2.13D+00
 E= -2901.19652350742     Delta-E=       -0.000000000103 Rises=F Damp=F
 DIIS: error= 3.23D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19652350742     IErMin=20 ErrMin= 3.23D-08
 ErrMax= 3.23D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 3.96D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.517D-04-0.347D-04 0.110D-02-0.252D-02 0.211D-02-0.107D-02
 Coeff-Com:  0.127D-02-0.930D-03-0.329D-02-0.159D-01 0.234D-01 0.203D-01
 Coeff-Com: -0.366D-01-0.731D-01 0.495D-01 0.336D+00-0.173D+00-0.460D+00
 Coeff-Com:  0.113D+00 0.122D+01
 Coeff:     -0.517D-04-0.347D-04 0.110D-02-0.252D-02 0.211D-02-0.107D-02
 Coeff:      0.127D-02-0.930D-03-0.329D-02-0.159D-01 0.234D-01 0.203D-01
 Coeff:     -0.366D-01-0.731D-01 0.495D-01 0.336D+00-0.173D+00-0.460D+00
 Coeff:      0.113D+00 0.122D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.09D-08 MaxDP=1.15D-06 DE=-1.03D-10 OVMax= 3.23D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.21D-09    CP:  1.00D+00  2.50D+00  1.43D+00
 E= -2901.19652350740     Delta-E=        0.000000000018 Rises=F Damp=F
 DIIS: error= 1.26D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.19652350742     IErMin=20 ErrMin= 1.26D-08
 ErrMax= 1.26D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-13 BMatP= 1.09D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.228D-03 0.535D-03-0.976D-03-0.408D-03-0.574D-03 0.155D-02
 Coeff-Com:  0.389D-02 0.160D-02-0.254D-01-0.106D-01 0.410D-01 0.239D-01
 Coeff-Com: -0.594D-01-0.664D-01 0.129D+00 0.244D+00-0.189D+00-0.377D+00
 Coeff-Com:  0.129D+00 0.115D+01
 Coeff:      0.228D-03 0.535D-03-0.976D-03-0.408D-03-0.574D-03 0.155D-02
 Coeff:      0.389D-02 0.160D-02-0.254D-01-0.106D-01 0.410D-01 0.239D-01
 Coeff:     -0.594D-01-0.664D-01 0.129D+00 0.244D+00-0.189D+00-0.377D+00
 Coeff:      0.129D+00 0.115D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.46D-09 MaxDP=5.03D-07 DE= 1.82D-11 OVMax= 1.18D-06

 Error on total polarization charges =  0.01200
 SCF Done:  E(UBHandHLYP) =  -2901.19652351     A.U. after   24 cycles
            NFock= 24  Conv=0.45D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.896920446307D+03 PE=-1.081903473183D+04 EE= 3.038123942457D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar 23 22:10:15 2021, MaxMem=   805306368 cpu:      7069.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 Leave Link  701 at Tue Mar 23 22:10:24 2021, MaxMem=   805306368 cpu:        35.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar 23 22:10:24 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar 23 22:12:51 2021, MaxMem=   805306368 cpu:       585.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.59344588D+00-7.41144409D+00-3.48622692D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000078222   -0.000004025   -0.000031068
      2        6           0.000147736    0.000215803    0.000107493
      3        1           0.000022518    0.000006027   -0.000014051
      4        1          -0.000015467   -0.000062284    0.000004687
      5        1           0.000057162    0.000112211   -0.000032908
      6        1           0.000122989   -0.000115684   -0.000024327
      7        6          -0.000045979   -0.000030328   -0.000045575
      8        6          -0.000003751    0.000094582    0.000023317
      9        1           0.000010319    0.000007660    0.000080460
     10        1           0.000005043   -0.000026252   -0.000006069
     11        1           0.000082373   -0.000043502   -0.000088956
     12        1           0.000073217   -0.000029880   -0.000017920
     13       29          -0.000029402    0.000249748    0.000167594
     14       17          -0.000054680    0.000004895    0.000018609
     15        8          -0.000062885    0.000051193    0.000087480
     16        8          -0.000051754   -0.000011577    0.000017421
     17        1           0.000016209    0.000002150    0.000011101
     18        1           0.000062869   -0.000091337    0.000060833
     19        1          -0.000021709    0.000028651   -0.000130553
     20        1           0.000126583   -0.000132991   -0.000170237
     21        7           0.000048610   -0.000020842   -0.000070402
     22        6          -0.000015098    0.000112020    0.000438931
     23        8          -0.000109563   -0.000196014   -0.000418711
     24        8          -0.000039557   -0.000037328   -0.000023521
     25        1           0.000008806   -0.000078386   -0.000086693
     26        1          -0.000037227    0.000178403   -0.000021124
     27        1          -0.000106747   -0.000034865    0.000065236
     28        1          -0.000147198    0.000050750    0.000089168
     29        6          -0.000041454   -0.000022852   -0.000029155
     30        7          -0.000039807   -0.000027023   -0.000077308
     31        8           0.000108044   -0.000073275    0.000028755
     32        8           0.000028670    0.000006852    0.000034745
     33        1          -0.000022982   -0.000005082    0.000067215
     34        1           0.000010220   -0.000012225   -0.000029058
     35        1          -0.000007887   -0.000065190    0.000014591
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000438931 RMS     0.000096289
 Leave Link  716 at Tue Mar 23 22:12:51 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000783539 RMS     0.000113654
 Search for a local minimum.
 Step number  12 out of a maximum of  210
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11365D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8   10   11
                                                     12
 DE= -6.15D-05 DEPred=-6.24D-05 R= 9.86D-01
 TightC=F SS=  1.41D+00  RLast= 1.60D-01 DXNew= 1.1892D-01 4.7918D-01
 Trust test= 9.86D-01 RLast= 1.60D-01 DXMaxT set to 1.19D-01
 ITU=  1  0  0 -1  0  0  0  1  1  0  0  0
     Eigenvalues ---    0.00045   0.00063   0.00071   0.00102   0.00122
     Eigenvalues ---    0.00202   0.00223   0.00264   0.00322   0.00404
     Eigenvalues ---    0.00442   0.00488   0.00880   0.01035   0.01092
     Eigenvalues ---    0.01288   0.01325   0.01390   0.01488   0.02054
     Eigenvalues ---    0.02142   0.02352   0.02474   0.02911   0.03011
     Eigenvalues ---    0.03181   0.03253   0.03404   0.03816   0.04007
     Eigenvalues ---    0.04319   0.04473   0.04608   0.04664   0.04733
     Eigenvalues ---    0.04757   0.04844   0.04884   0.05117   0.05266
     Eigenvalues ---    0.05408   0.05710   0.05842   0.06018   0.06826
     Eigenvalues ---    0.07409   0.07904   0.09242   0.09476   0.09702
     Eigenvalues ---    0.11130   0.12336   0.13016   0.13254   0.13749
     Eigenvalues ---    0.13766   0.15100   0.15666   0.16287   0.17037
     Eigenvalues ---    0.17380   0.17968   0.18520   0.18864   0.20261
     Eigenvalues ---    0.21471   0.22425   0.24195   0.25399   0.29682
     Eigenvalues ---    0.30603   0.31905   0.32613   0.33780   0.35144
     Eigenvalues ---    0.35361   0.35619   0.35819   0.36027   0.36271
     Eigenvalues ---    0.36581   0.36748   0.38242   0.41421   0.45425
     Eigenvalues ---    0.45788   0.46511   0.47813   0.48153   0.50825
     Eigenvalues ---    0.55510   0.55790   0.57055   0.57187   0.57558
     Eigenvalues ---    0.57939   0.69204   0.81733   0.98379
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11
 RFO step:  Lambda=-7.01478994D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  6.15D-05 SmlDif=  1.00D-05
 RMS Error=  0.4532903044D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.10396   -0.10396
 Iteration  1 RMS(Cart)=  0.01260861 RMS(Int)=  0.00008088
 Iteration  2 RMS(Cart)=  0.00010183 RMS(Int)=  0.00001875
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00001875
 ITry= 1 IFail=0 DXMaxC= 5.76D-02 DCOld= 1.00D+10 DXMaxT= 1.19D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87493   0.00000  -0.00001   0.00042   0.00041   2.87534
    R2        2.04622   0.00002  -0.00002   0.00022   0.00019   2.04641
    R3        2.04612  -0.00005  -0.00002  -0.00002  -0.00003   2.04608
    R4        2.04861   0.00006  -0.00002   0.00018   0.00015   2.04877
    R5        2.05045   0.00003   0.00008  -0.00011  -0.00003   2.05042
    R6        2.81496   0.00006   0.00001   0.00053   0.00054   2.81550
    R7        2.86458  -0.00021   0.00010   0.00020   0.00031   2.86489
    R8        2.87666   0.00000  -0.00012   0.00035   0.00023   2.87689
    R9        2.05018  -0.00008  -0.00005  -0.00002  -0.00007   2.05011
   R10        2.04691  -0.00001   0.00000  -0.00005  -0.00005   2.04686
   R11        2.05048  -0.00005  -0.00006   0.00003  -0.00003   2.05046
   R12        2.05501  -0.00003  -0.00003   0.00014   0.00011   2.05511
   R13        2.86303  -0.00006  -0.00004  -0.00027  -0.00030   2.86273
   R14        2.77402  -0.00006  -0.00011  -0.00021  -0.00032   2.77370
   R15        4.27830   0.00000  -0.00003  -0.00177  -0.00181   4.27649
   R16        4.40188  -0.00021  -0.00045  -0.00892  -0.00937   4.39251
   R17        4.35551  -0.00008  -0.00082  -0.00115  -0.00197   4.35354
   R18        3.92501  -0.00016  -0.00012   0.00597   0.00584   3.93086
   R19        3.85724  -0.00002  -0.00016   0.00124   0.00108   3.85832
   R20        3.90054   0.00006   0.00027   0.00362   0.00388   3.90442
   R21        1.80317  -0.00003  -0.00004   0.00008   0.00004   1.80321
   R22        1.80277   0.00003  -0.00003   0.00027   0.00024   1.80301
   R23        1.80323   0.00001   0.00000  -0.00006  -0.00006   1.80318
   R24        1.80273   0.00006   0.00002  -0.00002   0.00000   1.80273
   R25        1.91769  -0.00018  -0.00009  -0.00020  -0.00029   1.91741
   R26        1.91861  -0.00007  -0.00002  -0.00001  -0.00004   1.91858
   R27        1.93519   0.00018   0.00002   0.00039   0.00041   1.93560
   R28        2.27459   0.00012  -0.00003   0.00021   0.00017   2.27477
   R29        2.45438  -0.00017   0.00002   0.00002   0.00003   2.45441
   R30        1.81059   0.00001  -0.00003   0.00016   0.00013   1.81072
   R31        2.30307  -0.00001  -0.00002   0.00010   0.00008   2.30315
   R32        2.44649   0.00000  -0.00004  -0.00002  -0.00006   2.44643
   R33        1.90418  -0.00002   0.00001   0.00001   0.00001   1.90419
   R34        1.90944  -0.00002  -0.00003   0.00011   0.00009   1.90953
   R35        1.80950   0.00004   0.00001   0.00013   0.00014   1.80963
    A1        1.91649   0.00002  -0.00010   0.00008  -0.00002   1.91646
    A2        1.92805  -0.00002   0.00005  -0.00086  -0.00081   1.92725
    A3        1.94144   0.00006   0.00006   0.00067   0.00073   1.94217
    A4        1.87535  -0.00003   0.00001   0.00029   0.00030   1.87564
    A5        1.90630  -0.00001  -0.00005  -0.00004  -0.00009   1.90621
    A6        1.89481  -0.00003   0.00002  -0.00014  -0.00012   1.89470
    A7        1.93038  -0.00014  -0.00019  -0.00037  -0.00056   1.92982
    A8        1.93095   0.00032  -0.00003  -0.00016  -0.00018   1.93076
    A9        1.98102   0.00010   0.00016  -0.00176  -0.00160   1.97942
   A10        1.86040  -0.00004  -0.00008  -0.00057  -0.00065   1.85975
   A11        1.88146   0.00021   0.00004   0.00403   0.00406   1.88552
   A12        1.87456  -0.00046   0.00010  -0.00103  -0.00093   1.87362
   A13        1.94520  -0.00004  -0.00011  -0.00029  -0.00040   1.94480
   A14        1.89712   0.00003   0.00006   0.00030   0.00035   1.89747
   A15        1.95690   0.00000   0.00005   0.00022   0.00027   1.95717
   A16        1.89764   0.00000  -0.00001  -0.00007  -0.00007   1.89757
   A17        1.90059  -0.00002  -0.00007  -0.00068  -0.00075   1.89984
   A18        1.86380   0.00003   0.00009   0.00054   0.00063   1.86443
   A19        1.91069   0.00008   0.00009   0.00038   0.00048   1.91116
   A20        1.99505  -0.00008  -0.00005  -0.00062  -0.00067   1.99438
   A21        1.97836  -0.00003   0.00000   0.00014   0.00014   1.97850
   A22        1.82044  -0.00005  -0.00006  -0.00019  -0.00025   1.82019
   A23        1.87503  -0.00002  -0.00010   0.00047   0.00037   1.87540
   A24        1.87423   0.00008   0.00011  -0.00015  -0.00004   1.87419
   A25        1.63698   0.00003   0.00089   0.00416   0.00505   1.64203
   A26        1.64379   0.00008   0.00077   0.00608   0.00685   1.65064
   A27        1.73776   0.00014  -0.00024   0.00254   0.00230   1.74006
   A28        1.72178   0.00000  -0.00016   0.00154   0.00137   1.72316
   A29        1.58374  -0.00010   0.00003  -0.00725  -0.00718   1.57656
   A30        1.55860   0.00010  -0.00008   0.00998   0.00989   1.56849
   A31        1.48320  -0.00006  -0.00084  -0.00440  -0.00524   1.47796
   A32        1.55155  -0.00007  -0.00071  -0.00415  -0.00489   1.54667
   A33        1.54523   0.00002   0.00029  -0.00234  -0.00210   1.54313
   A34        1.51870  -0.00005  -0.00080  -0.00550  -0.00631   1.51239
   A35        2.82288  -0.00014   0.00038  -0.00437  -0.00401   2.81887
   A36        1.43912  -0.00017   0.00042  -0.00251  -0.00209   1.43703
   A37        1.38506   0.00003  -0.00002  -0.00146  -0.00147   1.38358
   A38        1.98815  -0.00003   0.00145   0.00128   0.00263   1.99078
   A39        2.27840  -0.00026  -0.00114  -0.01660  -0.01783   2.26057
   A40        1.85710   0.00023  -0.00010   0.00208   0.00186   1.85896
   A41        2.00137   0.00002   0.00114   0.00550   0.00666   2.00802
   A42        2.17628  -0.00013  -0.00142  -0.00868  -0.01008   2.16621
   A43        1.85782   0.00008   0.00011   0.00020   0.00033   1.85815
   A44        1.92891   0.00001  -0.00012   0.00007  -0.00006   1.92885
   A45        1.94405   0.00014   0.00018   0.00064   0.00082   1.94487
   A46        1.96603  -0.00010   0.00014   0.00006   0.00020   1.96623
   A47        1.87454  -0.00004  -0.00009   0.00010   0.00001   1.87455
   A48        1.88659   0.00002  -0.00012  -0.00012  -0.00024   1.88635
   A49        1.85971  -0.00004   0.00000  -0.00079  -0.00079   1.85892
   A50        2.10628  -0.00078   0.00029  -0.00079  -0.00051   2.10577
   A51        2.06978   0.00021   0.00003  -0.00037  -0.00035   2.06943
   A52        2.10712   0.00057  -0.00031   0.00118   0.00087   2.10799
   A53        2.60706   0.00026   0.00063  -0.00686  -0.00623   2.60083
   A54        2.00135  -0.00021   0.00027  -0.00117  -0.00089   2.00045
   A55        2.10978   0.00000  -0.00009  -0.00016  -0.00025   2.10953
   A56        2.10076  -0.00005   0.00001  -0.00008  -0.00007   2.10069
   A57        2.07195   0.00005   0.00007   0.00023   0.00030   2.07226
   A58        1.95843  -0.00006  -0.00008   0.00048   0.00039   1.95882
   A59        1.92447   0.00002  -0.00006   0.00037   0.00031   1.92478
   A60        1.92812   0.00001   0.00004  -0.00048  -0.00044   1.92768
   A61        1.94272   0.00003  -0.00013   0.00164   0.00151   1.94423
   A62        1.84212   0.00001   0.00022  -0.00218  -0.00196   1.84017
   A63        1.86409  -0.00001   0.00003   0.00003   0.00006   1.86415
   A64        2.01015  -0.00006  -0.00009  -0.00003  -0.00013   2.01003
   A65        1.97983  -0.00002  -0.00003  -0.00001  -0.00004   1.97979
   A66        3.12019  -0.00002   0.00005  -0.00024  -0.00019   3.12000
   A67        3.28077   0.00012   0.00166   0.01024   0.01191   3.29267
   A68        3.10672   0.00003  -0.00018  -0.00017  -0.00036   3.10636
   A69        3.15868  -0.00013  -0.00044  -0.00950  -0.00991   3.14877
    D1        1.02210  -0.00005  -0.00019  -0.00121  -0.00140   1.02070
    D2       -1.03523  -0.00011   0.00005  -0.00017  -0.00012  -1.03536
    D3        3.13929   0.00018  -0.00017   0.00251   0.00233  -3.14156
    D4       -1.04325  -0.00001  -0.00017  -0.00109  -0.00126  -1.04450
    D5       -3.10058  -0.00007   0.00007  -0.00005   0.00002  -3.10056
    D6        1.07394   0.00022  -0.00015   0.00263   0.00247   1.07642
    D7        3.13436  -0.00001  -0.00027  -0.00077  -0.00105   3.13331
    D8        1.07703  -0.00006  -0.00004   0.00026   0.00023   1.07726
    D9       -1.03163   0.00023  -0.00026   0.00294   0.00268  -1.02895
   D10        1.17306   0.00000   0.00134   0.00521   0.00655   1.17961
   D11       -0.90929  -0.00005   0.00141   0.00462   0.00604  -0.90325
   D12       -2.99781  -0.00003   0.00119   0.00515   0.00634  -2.99147
   D13       -0.92661   0.00002   0.00163   0.00609   0.00773  -0.91888
   D14       -3.00896  -0.00003   0.00171   0.00551   0.00722  -3.00174
   D15        1.18571  -0.00001   0.00148   0.00604   0.00752   1.19322
   D16       -2.93933   0.00002   0.00158   0.00223   0.00381  -2.93552
   D17        1.26151  -0.00003   0.00166   0.00165   0.00331   1.26481
   D18       -0.82702  -0.00001   0.00143   0.00217   0.00361  -0.82341
   D19        2.07108  -0.00015   0.00137  -0.01924  -0.01787   2.05321
   D20       -1.07529  -0.00001   0.00142  -0.01442  -0.01299  -1.08828
   D21       -2.06773  -0.00012   0.00125  -0.01796  -0.01671  -2.08443
   D22        1.06909   0.00002   0.00131  -0.01314  -0.01183   1.05726
   D23       -0.06903  -0.00029   0.00123  -0.01716  -0.01593  -0.08497
   D24        3.06778  -0.00015   0.00128  -0.01234  -0.01106   3.05673
   D25       -3.06701   0.00001  -0.00020  -0.00251  -0.00271  -3.06972
   D26       -1.03250  -0.00003  -0.00024  -0.00287  -0.00312  -1.03562
   D27        1.12321  -0.00001  -0.00014  -0.00347  -0.00361   1.11961
   D28        1.12507   0.00002  -0.00016  -0.00244  -0.00261   1.12246
   D29       -3.12361  -0.00003  -0.00020  -0.00281  -0.00301  -3.12662
   D30       -0.96789   0.00000  -0.00010  -0.00340  -0.00350  -0.97139
   D31       -0.93131  -0.00004  -0.00034  -0.00344  -0.00378  -0.93508
   D32        1.10320  -0.00009  -0.00038  -0.00380  -0.00418   1.09902
   D33       -3.02427  -0.00006  -0.00028  -0.00440  -0.00467  -3.02894
   D34        2.46256  -0.00004   0.00011  -0.00120  -0.00110   2.46145
   D35       -0.71977  -0.00007  -0.00007  -0.00137  -0.00144  -0.72121
   D36       -1.73466  -0.00001   0.00016  -0.00120  -0.00105  -1.73571
   D37        1.36620  -0.00004  -0.00002  -0.00137  -0.00139   1.36481
   D38        0.25177  -0.00002   0.00006  -0.00082  -0.00077   0.25101
   D39       -2.93055  -0.00004  -0.00012  -0.00099  -0.00110  -2.93166
   D40       -2.62496   0.00007  -0.00038  -0.00171  -0.00208  -2.62704
   D41        1.48193   0.00006  -0.00010  -0.00447  -0.00458   1.47735
   D42       -0.57454   0.00005  -0.00013  -0.00444  -0.00457  -0.57911
   D43        1.54506  -0.00001  -0.00042  -0.00260  -0.00303   1.54204
   D44       -0.63124  -0.00002  -0.00015  -0.00537  -0.00552  -0.63676
   D45       -2.68771  -0.00003  -0.00018  -0.00534  -0.00551  -2.69322
   D46       -0.40438   0.00001  -0.00036  -0.00253  -0.00289  -0.40727
   D47       -2.58068   0.00000  -0.00009  -0.00530  -0.00538  -2.58606
   D48        1.64604  -0.00001  -0.00011  -0.00527  -0.00538   1.64066
   D49       -0.05536  -0.00003  -0.00324  -0.01697  -0.02017  -0.07552
   D50       -2.53013  -0.00001  -0.00379   0.00585   0.00205  -2.52808
   D51        1.68366   0.00010  -0.00346  -0.01483  -0.01826   1.66540
   D52       -0.79111   0.00012  -0.00401   0.00799   0.00395  -0.78716
   D53       -1.77667  -0.00003  -0.00307  -0.01915  -0.02224  -1.79890
   D54        2.03175  -0.00002  -0.00363   0.00366  -0.00002   2.03172
   D55        3.12111  -0.00005  -0.00305  -0.01680  -0.01981   3.10130
   D56        0.64634  -0.00004  -0.00361   0.00602   0.00241   0.64874
   D57        0.19556   0.00000  -0.00152  -0.00060  -0.00209   0.19347
   D58        2.56126  -0.00007  -0.00184  -0.00965  -0.01157   2.54968
   D59       -2.31861   0.00009  -0.00184   0.02730   0.02553  -2.29308
   D60        0.04709   0.00002  -0.00216   0.01824   0.01605   0.06314
   D61        0.24428   0.00002   0.00164   0.01573   0.01735   0.26163
   D62        2.58605   0.00002   0.00160   0.01247   0.01409   2.60014
   D63       -1.49253  -0.00011   0.00194   0.01353   0.01546  -1.47707
   D64        0.84924  -0.00011   0.00189   0.01026   0.01220   0.86144
   D65        1.96463   0.00002   0.00149   0.01702   0.01847   1.98310
   D66       -1.97678   0.00002   0.00145   0.01376   0.01521  -1.96157
   D67       -2.93246   0.00005   0.00147   0.01576   0.01721  -2.91525
   D68       -0.59069   0.00005   0.00143   0.01250   0.01395  -0.57674
   D69        1.77865   0.00002   0.00283   0.00578   0.00860   1.78725
   D70        0.13854   0.00000   0.00192   0.00272   0.00465   0.14319
   D71       -2.86296   0.00009   0.00349   0.01123   0.01471  -2.84825
   D72       -1.43255   0.00000   0.00208  -0.00710  -0.00501  -1.43756
   D73       -1.34217   0.00005   0.00277   0.00626   0.00902  -1.33315
   D74       -2.77632   0.00001   0.00030   0.00374   0.00404  -2.77228
   D75       -0.61013   0.00002   0.00007   0.00582   0.00589  -0.60425
   D76        1.40585   0.00003   0.00016   0.00544   0.00559   1.41144
   D77       -1.14043   0.00006   0.00119   0.00946   0.01067  -1.12976
   D78        1.02576   0.00007   0.00096   0.01154   0.01251   1.03827
   D79        3.04174   0.00008   0.00105   0.01116   0.01222   3.05396
   D80        1.86612  -0.00007  -0.00052  -0.00204  -0.00255   1.86356
   D81       -2.25088  -0.00007  -0.00076   0.00005  -0.00071  -2.25159
   D82       -0.23490  -0.00005  -0.00066  -0.00034  -0.00100  -0.23590
   D83        0.43471   0.00003   0.00105   0.01656   0.01760   0.45231
   D84        2.60089   0.00004   0.00081   0.01865   0.01945   2.62034
   D85       -1.66631   0.00005   0.00090   0.01827   0.01916  -1.64716
   D86        0.34353  -0.00001   0.00035   0.00310   0.00345   0.34699
   D87        2.50972  -0.00001   0.00011   0.00518   0.00530   2.51502
   D88       -1.75749   0.00000   0.00021   0.00480   0.00501  -1.75248
   D89        1.36244   0.00010  -0.00026   0.00757   0.00730   1.36974
   D90       -1.76695  -0.00003  -0.00078  -0.00230  -0.00306  -1.77001
   D91        2.95797   0.00002  -0.00016   0.00105   0.00093   2.95890
   D92       -0.21241  -0.00001  -0.00034  -0.00358  -0.00394  -0.21634
   D93        1.81831  -0.00003  -0.00498   0.00844   0.00346   1.82177
   D94       -1.31840  -0.00016  -0.00504   0.00351  -0.00152  -1.31993
   D95       -0.01109  -0.00003   0.00051  -0.00359  -0.00309  -0.01418
   D96        3.12572   0.00011   0.00056   0.00123   0.00179   3.12751
   D97        0.03122   0.00002   0.00025   0.00347   0.00373   0.03495
   D98       -3.07030   0.00005   0.00043   0.00363   0.00407  -3.06623
   D99        0.04543  -0.00003  -0.00014  -0.00220  -0.00235   0.04308
   D100      -3.13602  -0.00006  -0.00032  -0.00237  -0.00269  -3.13872
         Item               Value     Threshold  Converged?
 Maximum Force            0.000784     0.000450     NO 
 RMS     Force            0.000114     0.000300     YES
 Maximum Displacement     0.057594     0.001800     NO 
 RMS     Displacement     0.012611     0.001200     NO 
 Predicted change in Energy=-2.095928D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar 23 22:12:51 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.548448   -1.359038   -0.394978
      2          6           0        3.164761   -1.297942    0.234967
      3          1           0        4.895645   -2.384500   -0.419150
      4          1           0        5.256972   -0.789830    0.193513
      5          1           0        4.539466   -0.961453   -1.403567
      6          1           0        3.185147   -1.705959    1.240159
      7          6           0       -4.164441   -1.304186   -0.159298
      8          6           0       -2.858522   -0.751774    0.394839
      9          1           0       -4.081899   -1.530542   -1.217078
     10          1           0       -4.941652   -0.562339   -0.022114
     11          1           0       -4.486375   -2.197195    0.366284
     12          1           0       -2.952935   -0.604806    1.468237
     13         29           0       -0.450658    0.796797   -0.233607
     14         17           0       -0.397038    3.053269   -0.397081
     15          8           0       -0.410699    0.798292    2.090465
     16          8           0       -0.514941    0.449125   -2.510108
     17          1           0       -0.284776    1.207628   -3.041326
     18          1           0       -0.137652   -0.310861   -2.946138
     19          1           0       -0.316597    1.665435    2.477421
     20          1           0        0.008255    0.186508    2.690904
     21          7           0        2.198373   -2.125969   -0.539803
     22          6           0        2.598470    0.106357    0.309901
     23          8           0        1.589453    0.393492   -0.280411
     24          8           0        3.225440    0.991620    1.024148
     25          1           0        4.010838    0.665038    1.465315
     26          1           0        2.427729   -3.110886   -0.457061
     27          1           0        2.217481   -1.891651   -1.527474
     28          1           0        1.230893   -1.997669   -0.228902
     29          6           0       -1.675126   -1.686079    0.248030
     30          7           0       -2.475408    0.537009   -0.193921
     31          8           0       -0.571152   -1.256585   -0.038659
     32          8           0       -1.811074   -2.954170    0.470391
     33          1           0       -2.708587   -3.208879    0.686316
     34          1           0       -2.933522    1.292399    0.290724
     35          1           0       -2.771828    0.586442   -1.158680
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.521563   0.000000
     3  H    1.082914   2.145795   0.000000
     4  H    1.082740   2.153426   1.746105   0.000000
     5  H    1.084161   2.165140   1.766635   1.759242   0.000000
     6  H    2.156994   1.085037   2.477808   2.495440   3.062313
     7  C    8.716248   7.339801   9.127966   9.442037   8.799072
     8  C    7.473673   6.050107   7.965894   8.118080   7.616328
     9  H    8.671110   7.394363   9.053299   9.473802   8.642139
    10  H    9.530779   8.143778  10.012508  10.203439   9.589541
    11  H    9.105496   7.704919   9.416703   9.845981   9.280368
    12  H    7.766027   6.279139   8.266181   8.310339   8.031844
    13  Cu   5.446533   4.204610   6.223988   5.939432   5.418633
    14  Cl   6.627690   5.658527   7.588300   6.861927   6.442055
    15  O    5.951860   4.541033   6.677246   6.184097   6.309445
    16  O    5.777641   4.912014   6.455693   6.493039   5.362946
    17  H    6.078732   5.376921   6.827588   6.720491   5.537191
    18  H    5.437520   4.690383   6.001644   6.260095   4.967719
    19  H    6.408336   5.092156   7.208298   6.504555   6.748626
    20  H    5.703046   4.265999   6.337910   5.894000   6.214047
    21  N    2.476290   1.489900   2.712318   3.417316   2.753707
    22  C    2.539026   1.516033   3.465963   2.807906   2.800653
    23  O    3.440950   2.368155   4.320578   3.882725   3.435103
    24  O    3.047927   2.422516   4.033717   2.826772   3.381562
    25  H    2.801178   2.466352   3.692393   2.299341   3.339971
    26  H    2.751414   2.075786   2.572875   3.716876   3.158381
    27  H    2.645681   2.087110   2.940041   3.662555   2.504443
    28  H    3.382544   2.108231   3.690019   4.224526   3.660633
    29  C    6.265244   4.855443   6.641382   6.990008   6.471013
    30  N    7.278047   5.946637   7.932110   7.854955   7.274414
    31  O    5.133007   3.746148   5.594894   5.851393   5.297970
    32  O    6.613383   5.249519   6.789395   7.397182   6.914622
    33  H    7.566748   6.192868   7.728260   8.339352   7.871011
    34  H    7.967445   6.625861   8.678673   8.451587   7.987241
    35  H    7.612790   6.382495   8.256122   8.257372   7.477364
                    6          7          8          9         10
     6  H    0.000000
     7  C    7.492419   0.000000
     8  C    6.176647   1.522383   0.000000
     9  H    7.673248   1.084873   2.168273   0.000000
    10  H    8.303376   1.083150   2.132877   1.761968   0.000000
    11  H    7.736744   1.085055   2.177146   1.764954   1.740943
    12  H    6.240240   2.146101   1.087519   3.056545   2.485547
    13  Cu   4.653477   4.267533   2.931011   4.423758   4.696915
    14  Cl   6.177608   5.765178   4.600477   5.938174   5.819513
    15  O    4.463675   4.855145   3.357036   5.462693   5.181104
    16  O    5.692059   4.681800   3.920873   4.279508   5.177735
    17  H    6.233817   5.446750   4.719179   5.024300   5.825368
    18  H    5.523801   4.996818   4.331242   4.475974   5.629527
    19  H    5.015907   5.529633   4.079391   6.167746   5.709797
    20  H    3.972245   5.268511   3.790870   5.911847   5.694103
    21  N    2.078075   6.426936   5.322983   6.344687   7.327544
    22  C    2.119920   6.924358   5.524704   7.045454   7.576993
    23  O    3.044021   6.000339   4.642421   6.061640   6.605729
    24  O    2.706513   7.828257   6.360035   8.048702   8.379191
    25  H    2.520731   8.564602   7.095166   8.803874   9.157837
    26  H    2.329820   6.841749   5.851118   6.741688   7.809740
    27  H    2.937797   6.553316   5.546207   6.317352   7.435480
    28  H    2.462183   5.440165   4.320257   5.424063   6.340603
    29  C    4.960541   2.551166   1.514894   2.821930   3.464962
    30  N    6.255347   2.498806   1.467779   2.811126   2.705631
    31  O    3.993381   3.595629   2.382187   3.713363   4.425327
    32  O    5.206995   2.942327   2.439959   3.167161   3.970381
    33  H    6.107504   2.542131   2.478872   2.885431   3.534491
    34  H    6.879657   2.908597   2.048197   3.400181   2.751455
    35  H    6.818730   2.551981   2.052257   2.490244   2.705478
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.470110   0.000000
    13  Cu   5.060719   3.334989   0.000000
    14  Cl   6.698715   4.836686   2.263021   0.000000
    15  O    5.343864   2.969649   2.324416   3.357528   0.000000
    16  O    5.572156   4.783493   2.303794   3.355644   4.614982
    17  H    6.392031   5.544379   2.842461   3.226611   5.149630
    18  H    5.782887   5.243942   2.946643   4.228751   5.164508
    19  H    6.063321   3.622530   2.849944   3.193011   0.954216
    20  H    5.593532   3.299959   3.022551   4.232993   0.954111
    21  N    6.746253   5.734295   3.956474   5.794914   4.719837
    22  C    7.450138   5.715381   3.173214   4.261124   3.564306
    23  O    6.636683   4.968667   2.080120   3.321772   3.128182
    24  O    8.370987   6.396726   3.890193   4.403707   3.794195
    25  H    9.033431   7.078605   4.775840   5.348041   4.467500
    26  H    7.022646   6.240092   4.858501   6.780834   5.461523
    27  H    6.972902   6.112565   4.002600   5.706638   5.218487
    28  H    5.751627   4.724909   3.261392   5.309465   3.986438
    29  C    2.859781   2.071437   2.809977   4.950868   3.341473
    30  N    3.440013   2.072327   2.041734   3.269933   3.090261
    31  O    4.046937   2.892826   2.066132   4.328235   2.963348
    32  O    2.782280   2.796257   4.051678   6.232281   4.320493
    33  H    2.070376   2.729891   4.689344   6.762508   4.827975
    34  H    3.820253   2.233002   2.585567   3.163462   3.138128
    35  H    3.607467   2.890080   2.507557   3.507834   4.022034
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954199   0.000000
    18  H    0.953964   1.528567   0.000000
    19  H    5.137528   5.537795   5.775185   0.000000
    20  H    5.233854   5.829838   5.660822   1.529159   0.000000
    21  N    4.227917   4.851445   3.813408   5.459254   4.536699
    22  C    4.214649   4.555944   4.273432   3.953034   3.519206
    23  O    3.066450   3.434851   3.253476   3.585596   3.372201
    24  O    5.174526   5.375533   5.363769   3.887423   3.711680
    25  H    6.027710   6.249521   6.133781   4.555420   4.213281
    26  H    5.054501   5.717138   4.540575   6.241454   5.161041
    27  H    3.729736   4.261287   3.171460   5.925673   5.195588
    28  H    3.773412   4.525585   3.478737   4.810119   3.845874
    29  C    3.675928   4.596354   3.802336   4.248345   3.508274
    30  N    3.035766   3.654629   3.709270   3.615229   3.822780
    31  O    3.003442   3.894915   3.088001   3.864409   3.141456
    32  O    4.705926   5.655290   4.632503   5.253797   4.254937
    33  H    5.330122   6.267034   5.310644   5.717396   4.788346
    34  H    3.795432   4.257417   4.567779   3.430612   3.954479
    35  H    2.634151   3.180512   3.307422   4.518144   4.765302
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.421849   0.000000
    23  O    2.604948   1.203756   0.000000
    24  O    3.635955   1.298819   2.176255   0.000000
    25  H    3.885260   1.908374   2.997399   0.958193   0.000000
    26  H    1.014649   3.311803   3.607572   4.434059   4.523203
    27  H    1.015266   2.741010   2.677959   3.979950   4.325456
    28  H    1.024274   2.566613   2.418444   3.805812   4.205767
    29  C    3.977207   4.634682   3.906576   5.638083   6.272138
    30  N    5.390299   5.116985   4.068313   5.847225   6.696331
    31  O    2.945716   3.467795   2.729361   4.538512   5.191262
    32  O    4.216880   5.369977   4.830541   6.422023   6.926991
    33  H    5.172458   6.268758   5.690763   7.278118   7.795175
    34  H    6.221846   5.657738   4.646669   6.209766   7.070883
    35  H    5.695883   5.588140   4.453017   6.395009   7.272970
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.636008   0.000000
    28  H    1.650371   1.634284   0.000000
    29  C    4.400073   4.283347   2.961334   0.000000
    30  N    6.116955   5.449767   4.490266   2.403725   0.000000
    31  O    3.550602   3.224338   1.957745   1.218776   2.620549
    32  O    4.341909   4.620570   3.264578   1.294597   3.615381
    33  H    5.262951   5.558966   4.221867   1.891840   3.854980
    34  H    6.977902   6.322725   5.332628   3.233684   1.007652
    35  H    6.418559   5.583024   4.854266   2.888934   1.010480
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.162945   0.000000
    33  H    2.984237   0.957617   0.000000
    34  H    3.490932   4.396080   4.524223   0.000000
    35  H    3.081261   4.014081   4.220483   1.620276   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.89D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.561253   -1.207583    0.476735
      2          6           0       -3.187919   -1.215763   -0.178278
      3          1           0       -4.933752   -2.220941    0.560724
      4          1           0       -5.265558   -0.651623   -0.129225
      5          1           0       -4.524246   -0.758120    1.462644
      6          1           0       -3.236528   -1.675166   -1.160058
      7          6           0        4.144652   -1.393081    0.094911
      8          6           0        2.843426   -0.836462   -0.466014
      9          1           0        4.075298   -1.561519    1.164382
     10          1           0        4.937781   -0.680018   -0.094034
     11          1           0        4.434505   -2.320494   -0.388033
     12          1           0        2.922362   -0.748403   -1.547084
     13         29           0        0.487032    0.805339    0.119411
     14         17           0        0.493343    3.067904    0.164405
     15          8           0        0.405680    0.686220   -2.200525
     16          8           0        0.583105    0.575748    2.409722
     17          1           0        0.381681    1.366780    2.903881
     18          1           0        0.194579   -0.150242    2.891421
     19          1           0        0.326622    1.534083   -2.631112
     20          1           0       -0.039233    0.055013   -2.760844
     21          7           0       -2.229088   -2.027095    0.623087
     22          6           0       -2.587769    0.167393   -0.336561
     23          8           0       -1.561454    0.458542    0.221059
     24          8           0       -3.204820    1.030151   -1.086112
     25          1           0       -4.005959    0.701580   -1.496420
     26          1           0       -2.484685   -3.008655    0.596245
     27          1           0       -2.224654   -1.740977    1.597193
     28          1           0       -1.264376   -1.940597    0.289944
     29          6           0        1.639618   -1.730524   -0.250605
     30          7           0        2.503546    0.490954    0.060127
     31          8           0        0.552132   -1.257881    0.031170
     32          8           0        1.739508   -3.011638   -0.407926
     33          1           0        2.626308   -3.300692   -0.624869
     34          1           0        2.971875    1.207697   -0.471203
     35          1           0        2.818279    0.583050    1.015915
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4852746      0.2984264      0.2269681
 Leave Link  202 at Tue Mar 23 22:12:51 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1983.5125284652 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2661
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.37D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     172
 GePol: Fraction of low-weight points (<1% of avg)   =       6.46%
 GePol: Cavity surface area                          =    350.252 Ang**2
 GePol: Cavity volume                                =    365.681 Ang**3
 Leave Link  301 at Tue Mar 23 22:12:51 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  7.90D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   538   538   538   538   538 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar 23 22:12:52 2021, MaxMem=   805306368 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar 23 22:12:52 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/jdb488/Gau-12300.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000215   -0.000382    0.000115 Ang=  -0.05 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.78026274618    
 Leave Link  401 at Tue Mar 23 22:13:04 2021, MaxMem=   805306368 cpu:        45.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21242763.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2641.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.09D-15 for   1475   1214.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   2641.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.85D-09 for   2154   1848.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.00D-15 for    304.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.38D-15 for   1913   1149.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for   2470.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.47D-16 for   2645   2536.
 E= -2901.19602836250    
 DIIS: error= 5.91D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.19602836250     IErMin= 1 ErrMin= 5.91D-04
 ErrMax= 5.91D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-03 BMatP= 1.61D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.91D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.432 Goal=   None    Shift=    0.000
 Gap=     0.432 Goal=   None    Shift=    0.000
 RMSDP=2.24D-04 MaxDP=2.53D-02              OVMax= 3.16D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.18D-04    CP:  1.00D+00
 E= -2901.19652072665     Delta-E=       -0.000492364148 Rises=F Damp=F
 DIIS: error= 8.38D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.19652072665     IErMin= 2 ErrMin= 8.38D-05
 ErrMax= 8.38D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-05 BMatP= 1.61D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D+00 0.111D+01
 Coeff:     -0.108D+00 0.111D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.78D-05 MaxDP=1.92D-03 DE=-4.92D-04 OVMax= 8.87D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.29D-05    CP:  1.00D+00  1.07D+00
 E= -2901.19653445963     Delta-E=       -0.000013732974 Rises=F Damp=F
 DIIS: error= 7.64D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.19653445963     IErMin= 3 ErrMin= 7.64D-05
 ErrMax= 7.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-05 BMatP= 4.72D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.681D-01 0.544D+00 0.524D+00
 Coeff:     -0.681D-01 0.544D+00 0.524D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=8.37D-06 MaxDP=1.01D-03 DE=-1.37D-05 OVMax= 5.64D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.05D-06    CP:  1.00D+00  1.07D+00  8.51D-01
 E= -2901.19653932067     Delta-E=       -0.000004861038 Rises=F Damp=F
 DIIS: error= 2.09D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.19653932067     IErMin= 4 ErrMin= 2.09D-05
 ErrMax= 2.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 2.90D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.187D-02-0.241D-01 0.163D+00 0.863D+00
 Coeff:     -0.187D-02-0.241D-01 0.163D+00 0.863D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.76D-06 MaxDP=4.43D-04 DE=-4.86D-06 OVMax= 1.81D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.22D-06    CP:  1.00D+00  1.07D+00  9.02D-01  9.00D-01
 E= -2901.19653975134     Delta-E=       -0.000000430678 Rises=F Damp=F
 DIIS: error= 1.78D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.19653975134     IErMin= 5 ErrMin= 1.78D-05
 ErrMax= 1.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-07 BMatP= 1.62D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.340D-02-0.479D-01 0.419D-01 0.400D+00 0.603D+00
 Coeff:      0.340D-02-0.479D-01 0.419D-01 0.400D+00 0.603D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.17D-06 MaxDP=1.76D-04 DE=-4.31D-07 OVMax= 1.12D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.09D-07    CP:  1.00D+00  1.07D+00  9.17D-01  9.65D-01  8.89D-01
 E= -2901.19653984900     Delta-E=       -0.000000097662 Rises=F Damp=F
 DIIS: error= 1.71D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.19653984900     IErMin= 6 ErrMin= 1.71D-05
 ErrMax= 1.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-08 BMatP= 2.80D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.170D-02-0.163D-01-0.110D-01 0.148D-01 0.211D+00 0.800D+00
 Coeff:      0.170D-02-0.163D-01-0.110D-01 0.148D-01 0.211D+00 0.800D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.87D-07 MaxDP=5.42D-05 DE=-9.77D-08 OVMax= 1.39D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.10D-07    CP:  1.00D+00  1.07D+00  9.27D-01  9.87D-01  9.53D-01
                    CP:  1.26D+00
 E= -2901.19653991909     Delta-E=       -0.000000070086 Rises=F Damp=F
 DIIS: error= 1.55D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.19653991909     IErMin= 7 ErrMin= 1.55D-05
 ErrMax= 1.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-08 BMatP= 6.57D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.300D-03 0.728D-02-0.150D-01-0.101D+00-0.912D-01 0.295D+00
 Coeff-Com:  0.906D+00
 Coeff:     -0.300D-03 0.728D-02-0.150D-01-0.101D+00-0.912D-01 0.295D+00
 Coeff:      0.906D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.22D-07 MaxDP=4.78D-05 DE=-7.01D-08 OVMax= 1.67D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.50D-07    CP:  1.00D+00  1.07D+00  9.28D-01  9.92D-01  1.02D+00
                    CP:  1.49D+00  1.58D+00
 E= -2901.19653999075     Delta-E=       -0.000000071663 Rises=F Damp=F
 DIIS: error= 1.42D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.19653999075     IErMin= 8 ErrMin= 1.42D-05
 ErrMax= 1.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-08 BMatP= 4.46D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.184D-02 0.212D-01-0.233D-03-0.843D-01-0.259D+00-0.523D+00
 Coeff-Com:  0.585D+00 0.126D+01
 Coeff:     -0.184D-02 0.212D-01-0.233D-03-0.843D-01-0.259D+00-0.523D+00
 Coeff:      0.585D+00 0.126D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=7.42D-07 MaxDP=9.11D-05 DE=-7.17D-08 OVMax= 3.15D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.29D-07    CP:  1.00D+00  1.07D+00  9.28D-01  1.00D+00  1.10D+00
                    CP:  1.89D+00  2.53D+00  2.77D+00
 E= -2901.19654010595     Delta-E=       -0.000000115194 Rises=F Damp=F
 DIIS: error= 1.11D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.19654010595     IErMin= 9 ErrMin= 1.11D-05
 ErrMax= 1.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 3.58D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.178D-03-0.731D-02 0.190D-01 0.122D+00 0.100D+00-0.444D+00
 Coeff-Com: -0.125D+01 0.137D+00 0.233D+01
 Coeff:      0.178D-03-0.731D-02 0.190D-01 0.122D+00 0.100D+00-0.444D+00
 Coeff:     -0.125D+01 0.137D+00 0.233D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.58D-06 MaxDP=2.03D-04 DE=-1.15D-07 OVMax= 6.99D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.23D-06    CP:  1.00D+00  1.07D+00  9.29D-01  1.02D+00  1.19D+00
                    CP:  2.53D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19654027226     Delta-E=       -0.000000166309 Rises=F Damp=F
 DIIS: error= 4.85D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.19654027226     IErMin=10 ErrMin= 4.85D-06
 ErrMax= 4.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-09 BMatP= 2.23D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-02-0.169D-01 0.871D-02 0.107D+00 0.202D+00 0.102D+00
 Coeff-Com: -0.950D+00-0.689D+00 0.110D+01 0.114D+01
 Coeff:      0.121D-02-0.169D-01 0.871D-02 0.107D+00 0.202D+00 0.102D+00
 Coeff:     -0.950D+00-0.689D+00 0.110D+01 0.114D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.10D-06 MaxDP=1.43D-04 DE=-1.66D-07 OVMax= 4.89D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.91D-07    CP:  1.00D+00  1.07D+00  9.31D-01  1.03D+00  1.27D+00
                    CP:  2.91D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
 E= -2901.19654031812     Delta-E=       -0.000000045868 Rises=F Damp=F
 DIIS: error= 1.32D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.19654031812     IErMin=11 ErrMin= 1.32D-06
 ErrMax= 1.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-10 BMatP= 7.34D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.226D-03-0.231D-02-0.121D-02 0.203D-02 0.175D-01 0.944D-01
 Coeff-Com:  0.216D-01-0.115D+00-0.218D+00 0.199D+00 0.100D+01
 Coeff:      0.226D-03-0.231D-02-0.121D-02 0.203D-02 0.175D-01 0.944D-01
 Coeff:      0.216D-01-0.115D+00-0.218D+00 0.199D+00 0.100D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.41D-07 MaxDP=3.17D-05 DE=-4.59D-08 OVMax= 1.06D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.92D-08    CP:  1.00D+00  1.07D+00  9.30D-01  1.03D+00  1.28D+00
                    CP:  2.99D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.24D+00
 E= -2901.19654032093     Delta-E=       -0.000000002805 Rises=F Damp=F
 DIIS: error= 9.57D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.19654032093     IErMin=12 ErrMin= 9.57D-07
 ErrMax= 9.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-10 BMatP= 9.53D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.989D-04 0.168D-02-0.149D-02-0.138D-01-0.239D-01 0.156D-01
 Coeff-Com:  0.136D+00 0.755D-01-0.233D+00-0.105D+00 0.322D+00 0.827D+00
 Coeff:     -0.989D-04 0.168D-02-0.149D-02-0.138D-01-0.239D-01 0.156D-01
 Coeff:      0.136D+00 0.755D-01-0.233D+00-0.105D+00 0.322D+00 0.827D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=6.10D-08 MaxDP=7.53D-06 DE=-2.80D-09 OVMax= 2.30D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.36D-08    CP:  1.00D+00  1.07D+00  9.30D-01  1.03D+00  1.28D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.28D+00  1.35D+00
 E= -2901.19654032156     Delta-E=       -0.000000000635 Rises=F Damp=F
 DIIS: error= 9.10D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.19654032156     IErMin=13 ErrMin= 9.10D-07
 ErrMax= 9.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-10 BMatP= 4.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.758D-04 0.857D-03 0.155D-03-0.221D-02-0.726D-02-0.252D-01
 Coeff-Com:  0.790D-02 0.402D-01 0.374D-01-0.669D-01-0.248D+00 0.944D-01
 Coeff-Com:  0.117D+01
 Coeff:     -0.758D-04 0.857D-03 0.155D-03-0.221D-02-0.726D-02-0.252D-01
 Coeff:      0.790D-02 0.402D-01 0.374D-01-0.669D-01-0.248D+00 0.944D-01
 Coeff:      0.117D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.57D-08 MaxDP=5.30D-06 DE=-6.35D-10 OVMax= 1.42D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.72D-08    CP:  1.00D+00  1.07D+00  9.30D-01  1.03D+00  1.28D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.98D+00
                    CP:  1.29D+00  1.63D+00  1.67D+00
 E= -2901.19654032223     Delta-E=       -0.000000000666 Rises=F Damp=F
 DIIS: error= 8.03D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.19654032223     IErMin=14 ErrMin= 8.03D-07
 ErrMax= 8.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 2.59D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-03-0.202D-02 0.148D-02 0.151D-01 0.281D-01-0.790D-02
 Coeff-Com: -0.160D+00-0.919D-01 0.256D+00 0.139D+00-0.325D+00-0.996D+00
 Coeff-Com: -0.259D+00 0.240D+01
 Coeff:      0.121D-03-0.202D-02 0.148D-02 0.151D-01 0.281D-01-0.790D-02
 Coeff:     -0.160D+00-0.919D-01 0.256D+00 0.139D+00-0.325D+00-0.996D+00
 Coeff:     -0.259D+00 0.240D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.07D-07 MaxDP=1.18D-05 DE=-6.66D-10 OVMax= 3.90D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.63D-08    CP:  1.00D+00  1.07D+00  9.30D-01  1.03D+00  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.00D+00
                    CP:  1.32D+00  2.19D+00  3.00D+00  3.00D+00
 E= -2901.19654032330     Delta-E=       -0.000000001070 Rises=F Damp=F
 DIIS: error= 5.03D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.19654032330     IErMin=15 ErrMin= 5.03D-07
 ErrMax= 5.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 1.95D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-03-0.157D-02 0.565D-03 0.852D-02 0.180D-01 0.207D-01
 Coeff-Com: -0.799D-01-0.727D-01 0.803D-01 0.116D+00 0.566D-01-0.505D+00
 Coeff-Com: -0.108D+01 0.107D+01 0.137D+01
 Coeff:      0.114D-03-0.157D-02 0.565D-03 0.852D-02 0.180D-01 0.207D-01
 Coeff:     -0.799D-01-0.727D-01 0.803D-01 0.116D+00 0.566D-01-0.505D+00
 Coeff:     -0.108D+01 0.107D+01 0.137D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.07D-07 MaxDP=1.15D-05 DE=-1.07D-09 OVMax= 4.03D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.74D-08    CP:  1.00D+00  1.07D+00  9.30D-01  1.03D+00  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.02D+00
                    CP:  1.34D+00  2.69D+00  3.00D+00  3.00D+00  2.89D+00
 E= -2901.19654032395     Delta-E=       -0.000000000656 Rises=F Damp=F
 DIIS: error= 2.58D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.19654032395     IErMin=16 ErrMin= 2.58D-07
 ErrMax= 2.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-11 BMatP= 1.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.227D-04 0.521D-03-0.590D-03-0.534D-02-0.859D-02 0.130D-01
 Coeff-Com:  0.662D-01 0.150D-01-0.116D+00-0.304D-01 0.232D+00 0.374D+00
 Coeff-Com: -0.376D+00-0.919D+00 0.652D+00 0.110D+01
 Coeff:     -0.227D-04 0.521D-03-0.590D-03-0.534D-02-0.859D-02 0.130D-01
 Coeff:      0.662D-01 0.150D-01-0.116D+00-0.304D-01 0.232D+00 0.374D+00
 Coeff:     -0.376D+00-0.919D+00 0.652D+00 0.110D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=6.69D-08 MaxDP=6.93D-06 DE=-6.56D-10 OVMax= 2.54D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.48D-08    CP:  1.00D+00  1.07D+00  9.30D-01  1.03D+00  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.03D+00
                    CP:  1.35D+00  2.95D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.57D+00
 E= -2901.19654032415     Delta-E=       -0.000000000192 Rises=F Damp=F
 DIIS: error= 1.45D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.19654032415     IErMin=17 ErrMin= 1.45D-07
 ErrMax= 1.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-11 BMatP= 3.83D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.293D-04 0.495D-03-0.341D-03-0.375D-02-0.660D-02 0.357D-03
 Coeff-Com:  0.443D-01 0.166D-01-0.605D-01-0.344D-01 0.849D-01 0.250D+00
 Coeff-Com:  0.424D-01-0.575D+00 0.173D-01 0.451D+00 0.773D+00
 Coeff:     -0.293D-04 0.495D-03-0.341D-03-0.375D-02-0.660D-02 0.357D-03
 Coeff:      0.443D-01 0.166D-01-0.605D-01-0.344D-01 0.849D-01 0.250D+00
 Coeff:      0.424D-01-0.575D+00 0.173D-01 0.451D+00 0.773D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.57D-08 MaxDP=1.47D-06 DE=-1.92D-10 OVMax= 4.89D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.08D-09    CP:  1.00D+00  1.07D+00  9.30D-01  1.03D+00  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.03D+00
                    CP:  1.36D+00  2.97D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.69D+00  1.23D+00
 E= -2901.19654032414     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 1.21D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2901.19654032415     IErMin=18 ErrMin= 1.21D-07
 ErrMax= 1.21D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-12 BMatP= 1.00D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.183D-05-0.918D-04 0.161D-03 0.129D-02 0.181D-02-0.579D-02
 Coeff-Com: -0.158D-01-0.177D-02 0.330D-01 0.358D-02-0.760D-01-0.914D-01
 Coeff-Com:  0.156D+00 0.247D+00-0.255D+00-0.355D+00 0.142D+00 0.122D+01
 Coeff:      0.183D-05-0.918D-04 0.161D-03 0.129D-02 0.181D-02-0.579D-02
 Coeff:     -0.158D-01-0.177D-02 0.330D-01 0.358D-02-0.760D-01-0.914D-01
 Coeff:      0.156D+00 0.247D+00-0.255D+00-0.355D+00 0.142D+00 0.122D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.12D-08 MaxDP=1.35D-06 DE= 4.55D-12 OVMax= 2.60D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.35D-09    CP:  1.00D+00  1.07D+00  9.30D-01  1.03D+00  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.03D+00
                    CP:  1.36D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.73D+00  1.37D+00  1.64D+00
 E= -2901.19654032427     Delta-E=       -0.000000000130 Rises=F Damp=F
 DIIS: error= 1.03D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.19654032427     IErMin=19 ErrMin= 1.03D-07
 ErrMax= 1.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-12 BMatP= 3.97D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.995D-05-0.182D-03 0.153D-03 0.153D-02 0.247D-02-0.115D-02
 Coeff-Com: -0.185D-01-0.519D-02 0.269D-01 0.119D-01-0.462D-01-0.100D+00
 Coeff-Com:  0.219D-01 0.243D+00-0.646D-01-0.232D+00-0.206D+00 0.307D+00
 Coeff-Com:  0.106D+01
 Coeff:      0.995D-05-0.182D-03 0.153D-03 0.153D-02 0.247D-02-0.115D-02
 Coeff:     -0.185D-01-0.519D-02 0.269D-01 0.119D-01-0.462D-01-0.100D+00
 Coeff:      0.219D-01 0.243D+00-0.646D-01-0.232D+00-0.206D+00 0.307D+00
 Coeff:      0.106D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=6.73D-09 MaxDP=7.70D-07 DE=-1.30D-10 OVMax= 1.83D-06

 Error on total polarization charges =  0.01203
 SCF Done:  E(UBHandHLYP) =  -2901.19654032     A.U. after   19 cycles
            NFock= 19  Conv=0.67D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.896920034763D+03 PE=-1.082041389868D+04 EE= 3.038784795127D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar 23 22:36:29 2021, MaxMem=   805306368 cpu:      5615.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 Leave Link  701 at Tue Mar 23 22:36:38 2021, MaxMem=   805306368 cpu:        35.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar 23 22:36:38 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar 23 22:39:05 2021, MaxMem=   805306368 cpu:       586.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.60517668D+00-7.44204468D+00-3.40690336D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000008329    0.000004803    0.000027076
      2        6          -0.000059485   -0.000001503   -0.000084161
      3        1          -0.000029272    0.000060537   -0.000031878
      4        1           0.000004935   -0.000003132    0.000046699
      5        1          -0.000031250    0.000037753    0.000047159
      6        1           0.000033757    0.000020670    0.000017706
      7        6           0.000012743   -0.000004444   -0.000038796
      8        6          -0.000049591   -0.000054340    0.000016722
      9        1           0.000023664   -0.000001157    0.000043175
     10        1          -0.000010531   -0.000027833    0.000025136
     11        1           0.000028783    0.000016882   -0.000019490
     12        1           0.000012014    0.000005300   -0.000038757
     13       29          -0.000016370    0.000058483    0.000110120
     14       17          -0.000007943   -0.000014183    0.000010813
     15        8          -0.000016762   -0.000119443   -0.000043743
     16        8          -0.000089404    0.000006448    0.000062785
     17        1           0.000015543   -0.000005689   -0.000025903
     18        1           0.000033305   -0.000002887   -0.000056630
     19        1          -0.000000380   -0.000070734   -0.000009801
     20        1          -0.000072817    0.000205222    0.000020706
     21        7           0.000002691   -0.000043653   -0.000049425
     22        6           0.000306394    0.000083808   -0.000019746
     23        8          -0.000132988   -0.000055655   -0.000095885
     24        8          -0.000077054   -0.000050916   -0.000011179
     25        1          -0.000025735   -0.000028404   -0.000100104
     26        1           0.000033023    0.000103388   -0.000037027
     27        1           0.000113652   -0.000019778    0.000133512
     28        1          -0.000018938    0.000010018    0.000037258
     29        6          -0.000017643   -0.000033675    0.000013808
     30        7           0.000006426    0.000038481   -0.000044283
     31        8           0.000021067   -0.000135248    0.000038402
     32        8           0.000012033    0.000031838    0.000066539
     33        1           0.000031616    0.000003022   -0.000015502
     34        1          -0.000022760   -0.000009025   -0.000029784
     35        1          -0.000004393   -0.000004952    0.000034482
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000306394 RMS     0.000060145
 Leave Link  716 at Tue Mar 23 22:39:05 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000177105 RMS     0.000050113
 Search for a local minimum.
 Step number  13 out of a maximum of  210
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .50113D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8   10   11
                                                     12   13
 DE= -1.68D-05 DEPred=-2.10D-05 R= 8.02D-01
 TightC=F SS=  1.41D+00  RLast= 1.00D-01 DXNew= 2.0000D-01 3.0098D-01
 Trust test= 8.02D-01 RLast= 1.00D-01 DXMaxT set to 2.00D-01
 ITU=  1  1  0  0 -1  0  0  0  1  1  0  0  0
     Eigenvalues ---    0.00045   0.00065   0.00073   0.00105   0.00118
     Eigenvalues ---    0.00198   0.00225   0.00293   0.00330   0.00392
     Eigenvalues ---    0.00453   0.00491   0.00874   0.01075   0.01191
     Eigenvalues ---    0.01287   0.01326   0.01478   0.01488   0.02059
     Eigenvalues ---    0.02202   0.02313   0.02496   0.02866   0.03011
     Eigenvalues ---    0.03162   0.03229   0.03400   0.03812   0.03997
     Eigenvalues ---    0.04305   0.04470   0.04609   0.04675   0.04735
     Eigenvalues ---    0.04782   0.04847   0.04884   0.05096   0.05259
     Eigenvalues ---    0.05418   0.05689   0.05853   0.06067   0.06553
     Eigenvalues ---    0.07367   0.07834   0.09310   0.09438   0.09714
     Eigenvalues ---    0.11275   0.12328   0.13026   0.13273   0.13736
     Eigenvalues ---    0.13801   0.15149   0.15653   0.16306   0.17040
     Eigenvalues ---    0.17364   0.17939   0.18592   0.18876   0.20293
     Eigenvalues ---    0.21478   0.22380   0.24210   0.25413   0.29714
     Eigenvalues ---    0.30591   0.31915   0.32581   0.33737   0.35218
     Eigenvalues ---    0.35361   0.35618   0.35802   0.35930   0.36202
     Eigenvalues ---    0.36523   0.36770   0.38359   0.41397   0.44902
     Eigenvalues ---    0.45661   0.46496   0.47770   0.48076   0.50819
     Eigenvalues ---    0.55506   0.55779   0.57057   0.57143   0.57458
     Eigenvalues ---    0.57829   0.70934   0.81540   0.98079
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12   11
 RFO step:  Lambda=-1.59211797D-06.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  6.15D-05 SmlDif=  1.00D-05
 RMS Error=  0.2168424954D-03 NUsed= 3 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.77529    0.22080    0.00392
 Iteration  1 RMS(Cart)=  0.00558298 RMS(Int)=  0.00001724
 Iteration  2 RMS(Cart)=  0.00002099 RMS(Int)=  0.00000394
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000394
 ITry= 1 IFail=0 DXMaxC= 3.72D-02 DCOld= 1.00D+10 DXMaxT= 2.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87534  -0.00011  -0.00009  -0.00008  -0.00017   2.87516
    R2        2.04641  -0.00005  -0.00004  -0.00006  -0.00010   2.04631
    R3        2.04608   0.00002   0.00001   0.00003   0.00004   2.04612
    R4        2.04877  -0.00004  -0.00003  -0.00003  -0.00006   2.04870
    R5        2.05042   0.00001   0.00000  -0.00009  -0.00009   2.05033
    R6        2.81550  -0.00012  -0.00012  -0.00023  -0.00035   2.81515
    R7        2.86489  -0.00006  -0.00007  -0.00031  -0.00039   2.86450
    R8        2.87689  -0.00005  -0.00005  -0.00013  -0.00018   2.87671
    R9        2.05011  -0.00004   0.00002  -0.00012  -0.00010   2.05001
   R10        2.04686   0.00000   0.00001  -0.00001   0.00000   2.04685
   R11        2.05046  -0.00005   0.00001  -0.00011  -0.00010   2.05036
   R12        2.05511  -0.00004  -0.00002  -0.00010  -0.00013   2.05499
   R13        2.86273   0.00002   0.00007   0.00019   0.00025   2.86299
   R14        2.77370  -0.00002   0.00008  -0.00007   0.00000   2.77370
   R15        4.27649  -0.00001   0.00041   0.00035   0.00076   4.27725
   R16        4.39251  -0.00002   0.00212  -0.00266  -0.00053   4.39198
   R17        4.35354   0.00001   0.00047   0.00245   0.00292   4.35646
   R18        3.93086   0.00010  -0.00131  -0.00076  -0.00206   3.92879
   R19        3.85832  -0.00003  -0.00024  -0.00071  -0.00094   3.85737
   R20        3.90442   0.00010  -0.00088   0.00121   0.00033   3.90475
   R21        1.80321  -0.00007  -0.00001  -0.00004  -0.00005   1.80316
   R22        1.80301  -0.00014  -0.00005  -0.00014  -0.00019   1.80282
   R23        1.80318   0.00002   0.00001   0.00005   0.00007   1.80324
   R24        1.80273   0.00003   0.00000   0.00007   0.00007   1.80280
   R25        1.91741  -0.00009   0.00007  -0.00021  -0.00014   1.91726
   R26        1.91858  -0.00013   0.00001  -0.00029  -0.00028   1.91829
   R27        1.93560   0.00003  -0.00009   0.00005  -0.00005   1.93555
   R28        2.27477   0.00016  -0.00004   0.00017   0.00013   2.27490
   R29        2.45441  -0.00018  -0.00001  -0.00033  -0.00034   2.45407
   R30        1.81072  -0.00005  -0.00003  -0.00001  -0.00004   1.81068
   R31        2.30315   0.00001  -0.00002  -0.00007  -0.00009   2.30307
   R32        2.44643  -0.00004   0.00001   0.00005   0.00006   2.44649
   R33        1.90419   0.00000   0.00000  -0.00001  -0.00001   1.90418
   R34        1.90953  -0.00003  -0.00002  -0.00006  -0.00007   1.90945
   R35        1.80963  -0.00003  -0.00003  -0.00004  -0.00007   1.80956
    A1        1.91646   0.00001   0.00001  -0.00005  -0.00004   1.91642
    A2        1.92725  -0.00002   0.00018  -0.00028  -0.00010   1.92715
    A3        1.94217  -0.00005  -0.00017   0.00007  -0.00009   1.94207
    A4        1.87564   0.00001  -0.00007  -0.00013  -0.00020   1.87545
    A5        1.90621   0.00002   0.00002  -0.00009  -0.00007   1.90614
    A6        1.89470   0.00004   0.00003   0.00048   0.00050   1.89520
    A7        1.92982   0.00000   0.00013  -0.00012   0.00002   1.92984
    A8        1.93076  -0.00001   0.00004   0.00001   0.00005   1.93081
    A9        1.97942  -0.00008   0.00035  -0.00056  -0.00021   1.97921
   A10        1.85975   0.00001   0.00015   0.00009   0.00024   1.85999
   A11        1.88552   0.00003  -0.00091   0.00059  -0.00032   1.88520
   A12        1.87362   0.00006   0.00021   0.00004   0.00025   1.87387
   A13        1.94480  -0.00003   0.00009  -0.00034  -0.00025   1.94455
   A14        1.89747   0.00001  -0.00008   0.00016   0.00008   1.89755
   A15        1.95717   0.00000  -0.00006   0.00009   0.00002   1.95720
   A16        1.89757   0.00002   0.00002   0.00013   0.00015   1.89771
   A17        1.89984   0.00001   0.00017  -0.00014   0.00003   1.89987
   A18        1.86443   0.00000  -0.00015   0.00014  -0.00001   1.86442
   A19        1.91116   0.00003  -0.00011   0.00037   0.00026   1.91142
   A20        1.99438   0.00001   0.00015   0.00003   0.00018   1.99457
   A21        1.97850  -0.00004  -0.00003  -0.00029  -0.00033   1.97818
   A22        1.82019  -0.00002   0.00006  -0.00021  -0.00015   1.82004
   A23        1.87540  -0.00001  -0.00008  -0.00001  -0.00009   1.87531
   A24        1.87419   0.00003   0.00001   0.00011   0.00012   1.87431
   A25        1.64203  -0.00003  -0.00117  -0.00063  -0.00180   1.64024
   A26        1.65064  -0.00001  -0.00157  -0.00010  -0.00167   1.64897
   A27        1.74006  -0.00003  -0.00051   0.00022  -0.00029   1.73978
   A28        1.72316  -0.00002  -0.00030  -0.00006  -0.00036   1.72280
   A29        1.57656   0.00012   0.00161   0.00342   0.00503   1.58159
   A30        1.56849  -0.00010  -0.00222  -0.00088  -0.00310   1.56539
   A31        1.47796  -0.00001   0.00121  -0.00044   0.00077   1.47873
   A32        1.54667  -0.00002   0.00113  -0.00007   0.00106   1.54773
   A33        1.54313   0.00002   0.00046  -0.00227  -0.00180   1.54133
   A34        1.51239   0.00005   0.00145   0.00105   0.00250   1.51489
   A35        2.81887   0.00006   0.00089  -0.00036   0.00053   2.81940
   A36        1.43703   0.00003   0.00045  -0.00013   0.00033   1.43735
   A37        1.38358   0.00002   0.00033   0.00005   0.00038   1.38396
   A38        1.99078  -0.00004  -0.00065  -0.00341  -0.00403   1.98675
   A39        2.26057   0.00017   0.00405   0.00091   0.00498   2.26555
   A40        1.85896  -0.00011  -0.00041  -0.00012  -0.00050   1.85846
   A41        2.00802  -0.00001  -0.00154  -0.00154  -0.00308   2.00495
   A42        2.16621   0.00004   0.00232  -0.00001   0.00230   2.16851
   A43        1.85815  -0.00004  -0.00008  -0.00039  -0.00047   1.85768
   A44        1.92885  -0.00001   0.00002  -0.00023  -0.00021   1.92864
   A45        1.94487  -0.00011  -0.00019  -0.00054  -0.00073   1.94414
   A46        1.96623   0.00001  -0.00005   0.00035   0.00030   1.96652
   A47        1.87455   0.00001   0.00000  -0.00024  -0.00024   1.87432
   A48        1.88635   0.00002   0.00006   0.00030   0.00036   1.88672
   A49        1.85892   0.00007   0.00018   0.00037   0.00055   1.85946
   A50        2.10577   0.00014   0.00010  -0.00011  -0.00001   2.10576
   A51        2.06943  -0.00013   0.00008  -0.00032  -0.00024   2.06918
   A52        2.10799  -0.00001  -0.00018   0.00043   0.00025   2.10824
   A53        2.60083   0.00015   0.00138   0.00414   0.00552   2.60635
   A54        2.00045  -0.00015   0.00019  -0.00084  -0.00065   1.99980
   A55        2.10953   0.00002   0.00006   0.00012   0.00018   2.10970
   A56        2.10069   0.00000   0.00001  -0.00007  -0.00005   2.10064
   A57        2.07226  -0.00001  -0.00007  -0.00007  -0.00014   2.07212
   A58        1.95882   0.00000  -0.00008  -0.00036  -0.00044   1.95838
   A59        1.92478  -0.00001  -0.00007   0.00008   0.00001   1.92479
   A60        1.92768   0.00001   0.00010  -0.00011  -0.00001   1.92767
   A61        1.94423   0.00002  -0.00033   0.00048   0.00014   1.94437
   A62        1.84017  -0.00001   0.00043  -0.00008   0.00035   1.84052
   A63        1.86415  -0.00001  -0.00001   0.00000  -0.00002   1.86413
   A64        2.01003  -0.00005   0.00003  -0.00079  -0.00076   2.00927
   A65        1.97979  -0.00001   0.00001   0.00002   0.00003   1.97982
   A66        3.12000  -0.00004   0.00004  -0.00107  -0.00103   3.11897
   A67        3.29267  -0.00004  -0.00274  -0.00073  -0.00347   3.28920
   A68        3.10636   0.00000   0.00009   0.00000   0.00009   3.10645
   A69        3.14877   0.00009   0.00224   0.00332   0.00556   3.15433
    D1        1.02070   0.00004   0.00032   0.00814   0.00846   1.02917
    D2       -1.03536   0.00004   0.00003   0.00810   0.00813  -1.02723
    D3       -3.14156   0.00001  -0.00052   0.00843   0.00791  -3.13365
    D4       -1.04450   0.00003   0.00029   0.00851   0.00879  -1.03571
    D5       -3.10056   0.00003  -0.00001   0.00846   0.00846  -3.09211
    D6        1.07642   0.00001  -0.00055   0.00879   0.00824   1.08466
    D7        3.13331   0.00003   0.00025   0.00804   0.00829  -3.14158
    D8        1.07726   0.00003  -0.00005   0.00800   0.00795   1.08520
    D9       -1.02895   0.00001  -0.00059   0.00833   0.00774  -1.02121
   D10        1.17961  -0.00001  -0.00152   0.00054  -0.00098   1.17863
   D11       -0.90325   0.00005  -0.00141   0.00134  -0.00007  -0.90332
   D12       -2.99147   0.00002  -0.00147   0.00101  -0.00046  -2.99193
   D13       -0.91888  -0.00001  -0.00180   0.00063  -0.00117  -0.92006
   D14       -3.00174   0.00005  -0.00169   0.00142  -0.00026  -3.00200
   D15        1.19322   0.00003  -0.00175   0.00109  -0.00066   1.19257
   D16       -2.93552  -0.00007  -0.00092  -0.00012  -0.00104  -2.93655
   D17        1.26481  -0.00001  -0.00081   0.00068  -0.00013   1.26469
   D18       -0.82341  -0.00004  -0.00086   0.00034  -0.00052  -0.82393
   D19        2.05321   0.00006   0.00396   0.00031   0.00428   2.05749
   D20       -1.08828   0.00006   0.00287   0.00042   0.00329  -1.08499
   D21       -2.08443   0.00002   0.00371   0.00022   0.00393  -2.08051
   D22        1.05726   0.00002   0.00261   0.00033   0.00294   1.06020
   D23       -0.08497   0.00007   0.00353   0.00064   0.00417  -0.08080
   D24        3.05673   0.00007   0.00244   0.00075   0.00318   3.05991
   D25       -3.06972  -0.00001   0.00062  -0.00233  -0.00172  -3.07144
   D26       -1.03562  -0.00001   0.00071  -0.00232  -0.00161  -1.03724
   D27        1.11961   0.00001   0.00082  -0.00239  -0.00157   1.11804
   D28        1.12246  -0.00002   0.00059  -0.00239  -0.00179   1.12067
   D29       -3.12662  -0.00002   0.00068  -0.00237  -0.00169  -3.12831
   D30       -0.97139   0.00000   0.00079  -0.00244  -0.00165  -0.97304
   D31       -0.93508  -0.00002   0.00086  -0.00271  -0.00185  -0.93693
   D32        1.09902  -0.00002   0.00095  -0.00270  -0.00174   1.09727
   D33       -3.02894   0.00000   0.00106  -0.00276  -0.00170  -3.03064
   D34        2.46145  -0.00003   0.00024  -0.00096  -0.00071   2.46074
   D35       -0.72121  -0.00004   0.00033  -0.00137  -0.00104  -0.72225
   D36       -1.73571   0.00000   0.00023  -0.00062  -0.00039  -1.73610
   D37        1.36481  -0.00001   0.00031  -0.00103  -0.00072   1.36409
   D38        0.25101  -0.00001   0.00017  -0.00068  -0.00051   0.25050
   D39       -2.93166  -0.00002   0.00025  -0.00109  -0.00084  -2.93250
   D40       -2.62704   0.00001   0.00048  -0.00140  -0.00092  -2.62796
   D41        1.47735   0.00000   0.00103  -0.00182  -0.00079   1.47656
   D42       -0.57911   0.00001   0.00103  -0.00180  -0.00077  -0.57988
   D43        1.54204   0.00001   0.00070  -0.00167  -0.00098   1.54106
   D44       -0.63676  -0.00001   0.00125  -0.00209  -0.00085  -0.63760
   D45       -2.69322   0.00000   0.00125  -0.00207  -0.00083  -2.69405
   D46       -0.40727   0.00002   0.00066  -0.00149  -0.00082  -0.40809
   D47       -2.58606   0.00001   0.00121  -0.00190  -0.00069  -2.58675
   D48        1.64066   0.00002   0.00121  -0.00188  -0.00067   1.63999
   D49       -0.07552   0.00000   0.00465   0.00195   0.00660  -0.06893
   D50       -2.52808   0.00002  -0.00032   0.00692   0.00661  -2.52147
   D51        1.66540  -0.00003   0.00423   0.00241   0.00664   1.67204
   D52       -0.78716  -0.00001  -0.00074   0.00739   0.00665  -0.78051
   D53       -1.79890   0.00003   0.00511   0.00207   0.00719  -1.79171
   D54        2.03172   0.00005   0.00014   0.00705   0.00720   2.03892
   D55        3.10130   0.00000   0.00457   0.00195   0.00651   3.10781
   D56        0.64874   0.00001  -0.00040   0.00692   0.00652   0.65526
   D57        0.19347   0.00000   0.00053   0.00286   0.00338   0.19685
   D58        2.54968   0.00003   0.00267   0.00178   0.00445   2.55414
   D59       -2.29308  -0.00004  -0.00567   0.00558  -0.00009  -2.29317
   D60        0.06314  -0.00001  -0.00352   0.00450   0.00099   0.06412
   D61        0.26163   0.00001  -0.00396   0.00091  -0.00305   0.25858
   D62        2.60014  -0.00002  -0.00323  -0.00194  -0.00517   2.59497
   D63       -1.47707   0.00004  -0.00355   0.00069  -0.00286  -1.47993
   D64        0.86144   0.00002  -0.00281  -0.00216  -0.00498   0.85646
   D65        1.98310  -0.00001  -0.00421   0.00068  -0.00352   1.97958
   D66       -1.96157  -0.00004  -0.00347  -0.00217  -0.00564  -1.96722
   D67       -2.91525   0.00001  -0.00392   0.00083  -0.00309  -2.91834
   D68       -0.57674  -0.00002  -0.00319  -0.00202  -0.00521  -0.58195
   D69        1.78725   0.00002  -0.00204   0.00049  -0.00155   1.78570
   D70        0.14319   0.00003  -0.00112   0.00054  -0.00058   0.14261
   D71       -2.84825   0.00000  -0.00344   0.00037  -0.00306  -2.85131
   D72       -1.43756  -0.00001   0.00105  -0.00692  -0.00587  -1.44343
   D73       -1.33315   0.00005  -0.00213   0.00144  -0.00069  -1.33384
   D74       -2.77228   0.00001  -0.00092   0.00309   0.00217  -2.77011
   D75       -0.60425   0.00002  -0.00133   0.00328   0.00196  -0.60229
   D76        1.41144   0.00001  -0.00126   0.00347   0.00221   1.41365
   D77       -1.12976  -0.00003  -0.00244   0.00232  -0.00013  -1.12989
   D78        1.03827  -0.00003  -0.00285   0.00251  -0.00034   1.03793
   D79        3.05396  -0.00004  -0.00279   0.00270  -0.00009   3.05387
   D80        1.86356   0.00003   0.00059   0.00354   0.00413   1.86769
   D81       -2.25159   0.00003   0.00019   0.00373   0.00392  -2.24767
   D82       -0.23590   0.00002   0.00025   0.00392   0.00417  -0.23173
   D83        0.45231   0.00004  -0.00400   0.01047   0.00648   0.45879
   D84        2.62034   0.00004  -0.00440   0.01066   0.00627   2.62661
   D85       -1.64716   0.00003  -0.00434   0.01085   0.00651  -1.64064
   D86        0.34699  -0.00002  -0.00079   0.00204   0.00125   0.34823
   D87        2.51502  -0.00002  -0.00119   0.00224   0.00104   2.51606
   D88       -1.75248  -0.00003  -0.00113   0.00242   0.00129  -1.75119
   D89        1.36974  -0.00008  -0.00163  -0.00333  -0.00496   1.36478
   D90       -1.77001   0.00001   0.00072   0.00001   0.00072  -1.76929
   D91        2.95890   0.00003  -0.00020   0.00021   0.00000   2.95890
   D92       -0.21634   0.00002   0.00090  -0.00251  -0.00161  -0.21795
   D93        1.82177   0.00012  -0.00059  -0.00196  -0.00255   1.81922
   D94       -1.31993   0.00012   0.00053  -0.00207  -0.00154  -1.32146
   D95       -0.01418   0.00004   0.00068   0.00232   0.00299  -0.01119
   D96        3.12751   0.00004  -0.00042   0.00243   0.00200   3.12951
   D97        0.03495  -0.00001  -0.00085   0.00245   0.00160   0.03655
   D98       -3.06623   0.00000  -0.00093   0.00285   0.00192  -3.06431
   D99        0.04308   0.00002   0.00053   0.00102   0.00155   0.04463
   D100      -3.13872   0.00001   0.00062   0.00062   0.00123  -3.13748
         Item               Value     Threshold  Converged?
 Maximum Force            0.000177     0.000450     YES
 RMS     Force            0.000050     0.000300     YES
 Maximum Displacement     0.037222     0.001800     NO 
 RMS     Displacement     0.005588     0.001200     NO 
 Predicted change in Energy=-4.796160D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar 23 22:39:05 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.549592   -1.360639   -0.398108
      2          6           0        3.167025   -1.298821    0.234000
      3          1           0        4.892985   -2.387123   -0.429655
      4          1           0        5.260929   -0.798236    0.193560
      5          1           0        4.540624   -0.956355   -1.403993
      6          1           0        3.188988   -1.705895    1.239491
      7          6           0       -4.163812   -1.304457   -0.160625
      8          6           0       -2.858514   -0.752082    0.394747
      9          1           0       -4.079992   -1.530701   -1.218274
     10          1           0       -4.941230   -0.562699   -0.024145
     11          1           0       -4.486187   -2.197510    0.364506
     12          1           0       -2.954267   -0.603404    1.467724
     13         29           0       -0.449719    0.794616   -0.230728
     14         17           0       -0.395653    3.051558   -0.393137
     15          8           0       -0.422465    0.799473    2.093240
     16          8           0       -0.514103    0.451639   -2.509501
     17          1           0       -0.285860    1.213567   -3.036695
     18          1           0       -0.134105   -0.304735   -2.949523
     19          1           0       -0.336294    1.669274    2.475990
     20          1           0       -0.004329    0.193951    2.700400
     21          7           0        2.199246   -2.126962   -0.538554
     22          6           0        2.601658    0.105620    0.309113
     23          8           0        1.589412    0.391839   -0.276232
     24          8           0        3.232373    0.991553    1.018891
     25          1           0        4.020965    0.665337    1.454552
     26          1           0        2.429164   -3.111702   -0.456209
     27          1           0        2.217253   -1.892746   -1.526118
     28          1           0        1.232298   -1.998728   -0.226060
     29          6           0       -1.675170   -1.687171    0.251161
     30          7           0       -2.474157    0.535692   -0.195410
     31          8           0       -0.570667   -1.258843   -0.035045
     32          8           0       -1.811812   -2.954744    0.476222
     33          1           0       -2.709844   -3.208866    0.690502
     34          1           0       -2.933253    1.291916    0.286991
     35          1           0       -2.768590    0.583481   -1.160819
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.521471   0.000000
     3  H    1.082859   2.145642   0.000000
     4  H    1.082760   2.153290   1.745950   0.000000
     5  H    1.084127   2.164967   1.766519   1.759550   0.000000
     6  H    2.156890   1.084990   2.480670   2.492139   3.062147
     7  C    8.716820   7.341452   9.125246   9.444969   8.799679
     8  C    7.475225   6.052427   7.964843   8.122066   7.617377
     9  H    8.670139   7.394736   9.048188   9.475368   8.641724
    10  H    9.531644   8.145692  10.010232  10.207199   9.589812
    11  H    9.106439   7.706901   9.414644   9.848526   9.281777
    12  H    7.769339   6.282984   8.268075   8.315703   8.033974
    13  Cu   5.446673   4.204674   6.221537   5.943795   5.417193
    14  Cl   6.627439   5.657894   7.586190   6.867463   6.438325
    15  O    5.966092   4.554563   6.691294   6.201809   6.320272
    16  O    5.777832   4.913411   6.451429   6.497671   5.362356
    17  H    6.080319   5.378843   6.825106   6.726721   5.537981
    18  H    5.437064   4.692599   5.996475   6.263298   4.966524
    19  H    6.427494   5.109730   7.227896   6.528935   6.762583
    20  H    5.723259   4.285905   6.359471   5.915372   6.231039
    21  N    2.476106   1.489716   2.708463   3.416929   2.757056
    22  C    2.538606   1.515828   3.465505   2.811055   2.796804
    23  O    3.442194   2.368022   4.319695   3.888061   3.434986
    24  O    3.045613   2.422011   4.033779   2.828349   3.372868
    25  H    2.795778   2.465132   3.691635   2.295574   3.327343
    26  H    2.750602   2.075420   2.568294   3.713922   3.162607
    27  H    2.644872   2.086344   2.933629   3.663223   2.507946
    28  H    3.382484   2.108244   3.686860   4.224587   3.663208
    29  C    6.267043   4.857773   6.640339   6.993067   6.473772
    30  N    7.278063   5.947500   7.929218   7.858894   7.272829
    31  O    5.134124   3.747576   5.592873   5.854224   5.300077
    32  O    6.616122   5.252577   6.789485   7.399600   6.919697
    33  H    7.569704   6.196309   7.728714   8.342141   7.875913
    34  H    7.968586   6.627828   8.677495   8.457073   7.985799
    35  H    7.610329   6.381230   8.249777   8.259337   7.473609
                    6          7          8          9         10
     6  H    0.000000
     7  C    7.495675   0.000000
     8  C    6.180261   1.522287   0.000000
     9  H    7.675245   1.084820   2.167970   0.000000
    10  H    8.306872   1.083148   2.132848   1.762017   0.000000
    11  H    7.740517   1.085003   2.177038   1.764886   1.740897
    12  H    6.245572   2.146157   1.087452   3.056423   2.485024
    13  Cu   4.653418   4.266791   2.930151   4.422807   4.696663
    14  Cl   6.176447   5.764369   4.599362   5.937365   5.819044
    15  O    4.477539   4.848103   3.350602   5.456495   5.172819
    16  O    5.694101   4.682036   3.921717   4.279311   5.177386
    17  H    6.235672   5.445249   4.717745   5.023256   5.822632
    18  H    5.527571   5.001594   4.336666   4.479983   5.633190
    19  H    5.034710   5.517672   4.068922   6.156517   5.695420
    20  H    3.992612   5.266117   3.789114   5.911130   5.689345
    21  N    2.078059   6.427118   5.323747   6.344004   7.327887
    22  C    2.119469   6.926800   5.527790   7.046624   7.579767
    23  O    3.042458   5.999197   4.641423   6.060177   6.604844
    24  O    2.706802   7.833676   6.366218   8.052165   8.385190
    25  H    2.522138   8.572016   7.103485   8.808637   9.166000
    26  H    2.330027   6.842575   5.852475   6.741619   7.810685
    27  H    2.937308   6.551996   5.545652   6.315152   7.434301
    28  H    2.462159   5.440982   4.321373   5.424386   6.341560
    29  C    4.963585   2.551348   1.515028   2.822569   3.465167
    30  N    6.257385   2.498457   1.467780   2.809793   2.705963
    31  O    3.994910   3.595628   2.382387   3.713395   4.425670
    32  O    5.210586   2.942945   2.440070   3.169205   3.970580
    33  H    6.111999   2.542678   2.478983   2.887381   3.534403
    34  H    6.883020   2.907884   2.048201   3.398235   2.751067
    35  H    6.818758   2.551733   2.052219   2.488542   2.706681
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.470838   0.000000
    13  Cu   5.059663   3.333461   0.000000
    14  Cl   6.697702   4.834052   2.263424   0.000000
    15  O    5.337065   2.961310   2.324133   3.354799   0.000000
    16  O    5.572733   4.783914   2.305338   3.354490   4.616775
    17  H    6.391116   5.541802   2.841799   3.221593   5.148434
    18  H    5.788438   5.249247   2.949582   4.227082   5.170289
    19  H    6.052437   3.610464   2.846790   3.185298   0.954189
    20  H    5.591291   3.295057   3.025010   4.229542   0.954011
    21  N    6.746519   5.736295   3.955678   5.794110   4.729031
    22  C    7.452854   5.719563   3.174437   4.260936   3.579087
    23  O    6.635373   4.967586   2.079028   3.320882   3.134998
    24  O    8.377023   6.404675   3.893346   4.404545   3.814311
    25  H    9.041888   7.089693   4.779530   5.349255   4.491101
    26  H    7.023632   6.242949   4.857791   6.780070   5.470720
    27  H    6.971618   6.113111   4.001586   5.705880   5.226463
    28  H    5.752334   4.726855   3.260671   5.308816   3.993410
    29  C    2.859215   2.071393   2.809486   4.950539   3.338551
    30  N    3.439791   2.072211   2.041234   3.269382   3.084954
    31  O    4.046237   2.893003   2.066305   4.328790   2.964495
    32  O    2.781756   2.795904   4.051268   6.231930   4.317311
    33  H    2.069906   2.729881   4.688784   6.761853   4.823542
    34  H    3.820171   2.233117   2.585204   3.162013   3.131947
    35  H    3.607031   2.890054   2.507350   3.508784   4.017443
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954234   0.000000
    18  H    0.954002   1.528355   0.000000
    19  H    5.135111   5.531718   5.777005   0.000000
    20  H    5.241120   5.833792   5.673373   1.528770   0.000000
    21  N    4.230376   4.855471   3.818090   5.470634   4.553373
    22  C    4.215719   4.556286   4.274518   3.971389   3.537969
    23  O    3.068525   3.436865   3.256104   3.593731   3.382234
    24  O    5.174664   5.373550   5.363008   3.913799   3.733615
    25  H    6.027125   6.246648   6.132009   4.586603   4.239969
    26  H    5.057295   5.721732   4.545990   6.253261   5.178167
    27  H    3.731420   4.265748   3.174389   5.935104   5.210872
    28  H    3.777343   4.530267   3.486248   4.818277   3.860214
    29  C    3.680195   4.599398   3.811875   4.243604   3.511282
    30  N    3.033792   3.649803   3.710432   3.604420   3.821328
    31  O    3.008634   3.899209   3.097594   3.864466   3.148652
    32  O    4.711903   5.660736   4.644672   5.249549   4.257727
    33  H    5.334847   6.271013   5.321484   5.711213   4.789433
    34  H    3.791928   4.249907   4.567226   3.417354   3.950780
    35  H    2.630406   3.174880   3.305889   4.507925   4.764649
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.421755   0.000000
    23  O    2.604816   1.203824   0.000000
    24  O    3.635674   1.298639   2.176310   0.000000
    25  H    3.884336   1.907812   2.997143   0.958173   0.000000
    26  H    1.014572   3.311591   3.607267   4.433709   4.522263
    27  H    1.015118   2.740312   2.678755   3.978282   4.322217
    28  H    1.024249   2.567069   2.417614   3.806835   4.206943
    29  C    3.978462   4.637749   3.906138   5.643488   6.279203
    30  N    5.389635   5.118926   4.066918   5.852079   6.702671
    31  O    2.946111   3.470426   2.729261   4.542927   5.196581
    32  O    4.219429   5.373311   4.830541   6.427407   6.934219
    33  H    5.174965   6.272426   5.690628   7.284319   7.803653
    34  H    6.221961   5.660656   4.645628   6.216176   7.079333
    35  H    5.693251   5.588257   4.451000   6.397594   7.276326
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.635685   0.000000
    28  H    1.650506   1.634480   0.000000
    29  C    4.401729   4.283916   2.962798   0.000000
    30  N    6.116703   5.447699   4.490215   2.403939   0.000000
    31  O    3.550979   3.224536   1.958213   1.218731   2.620944
    32  O    4.345105   4.622832   3.267073   1.294629   3.615651
    33  H    5.266288   5.560743   4.224334   1.891858   3.855139
    34  H    6.978518   6.321167   5.333233   3.234041   1.007648
    35  H    6.416190   5.578869   4.852698   2.888791   1.010440
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.162848   0.000000
    33  H    2.984139   0.957578   0.000000
    34  H    3.491689   4.396312   4.524353   0.000000
    35  H    3.080972   4.014270   4.220514   1.620230   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.41D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.562342   -1.208404    0.476512
      2          6           0       -3.189507   -1.215764   -0.179342
      3          1           0       -4.930979   -2.222528    0.567306
      4          1           0       -5.269117   -0.659244   -0.132800
      5          1           0       -4.526206   -0.752577    1.459491
      6          1           0       -3.238696   -1.674017   -1.161579
      7          6           0        4.144457   -1.392238    0.101269
      8          6           0        2.844354   -0.835686   -0.462061
      9          1           0        4.072791   -1.560743    1.170523
     10          1           0        4.937956   -0.679162   -0.086063
     11          1           0        4.435268   -2.319579   -0.381122
     12          1           0        2.925731   -0.745726   -1.542726
     13         29           0        0.486293    0.803903    0.118523
     14         17           0        0.492011    3.066886    0.162868
     15          8           0        0.419995    0.688249   -2.201784
     16          8           0        0.580399    0.578686    2.410902
     17          1           0        0.380399    1.372775    2.900786
     18          1           0        0.188884   -0.143526    2.895924
     19          1           0        0.349386    1.538856   -2.628351
     20          1           0       -0.023482    0.063009   -2.769710
     21          7           0       -2.230074   -2.027471    0.620577
     22          6           0       -2.590185    0.167605   -0.336950
     23          8           0       -1.561306    0.457433    0.216765
     24          8           0       -3.210192    1.031478   -1.082455
     25          1           0       -4.014007    0.703686   -1.488078
     26          1           0       -2.486153   -3.008827    0.593695
     27          1           0       -2.225506   -1.741675    1.594622
     28          1           0       -1.265600   -1.941006    0.286811
     29          6           0        1.640352   -1.730793   -0.251173
     30          7           0        2.502660    0.490713    0.065467
     31          8           0        0.552006   -1.259424    0.029217
     32          8           0        1.741112   -3.011514   -0.411373
     33          1           0        2.628697   -3.299831   -0.625900
     34          1           0        2.972517    1.208501   -0.463088
     35          1           0        2.814439    0.581087    1.022344
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4853488      0.2982032      0.2268529
 Leave Link  202 at Tue Mar 23 22:39:05 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1983.2922607798 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2664
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.29D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     174
 GePol: Fraction of low-weight points (<1% of avg)   =       6.53%
 GePol: Cavity surface area                          =    350.325 Ang**2
 GePol: Cavity volume                                =    365.686 Ang**3
 Leave Link  301 at Tue Mar 23 22:39:05 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  7.92D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   538   538   538   538   538 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar 23 22:39:06 2021, MaxMem=   805306368 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar 23 22:39:06 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/jdb488/Gau-12300.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000016    0.000413   -0.000045 Ang=  -0.05 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.78025952308    
 Leave Link  401 at Tue Mar 23 22:39:18 2021, MaxMem=   805306368 cpu:        45.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21290688.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.66D-15 for   2622.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.37D-15 for   1441   1277.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.88D-15 for   2659.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.66D-10 for   2498   2355.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.89D-15 for     45.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.59D-15 for   2285    384.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for    664.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.73D-16 for   1513   1226.
 E= -2901.19644664274    
 DIIS: error= 2.23D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.19644664274     IErMin= 1 ErrMin= 2.23D-04
 ErrMax= 2.23D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-04 BMatP= 2.95D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.432 Goal=   None    Shift=    0.000
 Gap=     0.432 Goal=   None    Shift=    0.000
 RMSDP=1.13D-04 MaxDP=1.36D-02              OVMax= 1.59D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.09D-04    CP:  9.98D-01
 E= -2901.19654172168     Delta-E=       -0.000095078939 Rises=F Damp=F
 DIIS: error= 4.74D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.19654172168     IErMin= 2 ErrMin= 4.74D-05
 ErrMax= 4.74D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-06 BMatP= 2.95D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D+00 0.112D+01
 Coeff:     -0.122D+00 0.112D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.25D-05 MaxDP=1.01D-03 DE=-9.51D-05 OVMax= 4.37D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.29D-06    CP:  9.98D-01  1.07D+00
 E= -2901.19654506220     Delta-E=       -0.000003340516 Rises=F Damp=F
 DIIS: error= 2.45D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.19654506220     IErMin= 3 ErrMin= 2.45D-05
 ErrMax= 2.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-06 BMatP= 8.45D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.640D-01 0.475D+00 0.589D+00
 Coeff:     -0.640D-01 0.475D+00 0.589D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.83D-06 MaxDP=2.61D-04 DE=-3.34D-06 OVMax= 1.56D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.55D-06    CP:  9.98D-01  1.07D+00  9.18D-01
 E= -2901.19654557748     Delta-E=       -0.000000515280 Rises=F Damp=F
 DIIS: error= 9.78D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.19654557748     IErMin= 4 ErrMin= 9.78D-06
 ErrMax= 9.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-07 BMatP= 3.03D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-02-0.506D-01 0.215D+00 0.834D+00
 Coeff:      0.124D-02-0.506D-01 0.215D+00 0.834D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.19D-06 MaxDP=1.93D-04 DE=-5.15D-07 OVMax= 8.45D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.55D-07    CP:  9.98D-01  1.07D+00  9.77D-01  8.87D-01
 E= -2901.19654566561     Delta-E=       -0.000000088131 Rises=F Damp=F
 DIIS: error= 5.34D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.19654566561     IErMin= 5 ErrMin= 5.34D-06
 ErrMax= 5.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-08 BMatP= 3.30D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.413D-02-0.509D-01 0.601D-01 0.363D+00 0.623D+00
 Coeff:      0.413D-02-0.509D-01 0.601D-01 0.363D+00 0.623D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.47D-07 MaxDP=6.92D-05 DE=-8.81D-08 OVMax= 5.32D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.33D-07    CP:  9.98D-01  1.07D+00  9.94D-01  9.43D-01  8.99D-01
 E= -2901.19654568239     Delta-E=       -0.000000016781 Rises=F Damp=F
 DIIS: error= 5.27D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.19654568239     IErMin= 6 ErrMin= 5.27D-06
 ErrMax= 5.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 4.20D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.129D-02-0.930D-02-0.237D-01-0.423D-01 0.223D+00 0.851D+00
 Coeff:      0.129D-02-0.930D-02-0.237D-01-0.423D-01 0.223D+00 0.851D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.37D-07 MaxDP=2.05D-05 DE=-1.68D-08 OVMax= 7.21D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.75D-07    CP:  9.98D-01  1.07D+00  1.00D+00  9.59D-01  9.80D-01
                    CP:  1.36D+00
 E= -2901.19654569646     Delta-E=       -0.000000014067 Rises=F Damp=F
 DIIS: error= 4.72D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.19654569646     IErMin= 7 ErrMin= 4.72D-06
 ErrMax= 4.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-09 BMatP= 1.19D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.137D-02 0.168D-01-0.142D-01-0.996D-01-0.200D+00-0.795D-01
 Coeff-Com:  0.138D+01
 Coeff:     -0.137D-02 0.168D-01-0.142D-01-0.996D-01-0.200D+00-0.795D-01
 Coeff:      0.138D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.53D-07 MaxDP=3.12D-05 DE=-1.41D-08 OVMax= 1.10D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.56D-07    CP:  9.98D-01  1.07D+00  1.00D+00  9.65D-01  1.08D+00
                    CP:  1.72D+00  1.75D+00
 E= -2901.19654571410     Delta-E=       -0.000000017646 Rises=F Damp=F
 DIIS: error= 4.09D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.19654571410     IErMin= 8 ErrMin= 4.09D-06
 ErrMax= 4.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-09 BMatP= 6.93D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-02 0.120D-01 0.796D-02-0.130D-01-0.193D+00-0.529D+00
 Coeff-Com:  0.432D+00 0.128D+01
 Coeff:     -0.129D-02 0.120D-01 0.796D-02-0.130D-01-0.193D+00-0.529D+00
 Coeff:      0.432D+00 0.128D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.12D-07 MaxDP=3.88D-05 DE=-1.76D-08 OVMax= 1.36D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.02D-07    CP:  9.98D-01  1.07D+00  9.97D-01  9.72D-01  1.16D+00
                    CP:  2.13D+00  2.64D+00  2.24D+00
 E= -2901.19654573249     Delta-E=       -0.000000018388 Rises=F Damp=F
 DIIS: error= 3.16D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.19654573249     IErMin= 9 ErrMin= 3.16D-06
 ErrMax= 3.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-09 BMatP= 5.39D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.772D-03-0.138D-01 0.294D-01 0.139D+00 0.107D+00-0.429D+00
 Coeff-Com: -0.174D+01 0.134D+01 0.157D+01
 Coeff:      0.772D-03-0.138D-01 0.294D-01 0.139D+00 0.107D+00-0.429D+00
 Coeff:     -0.174D+01 0.134D+01 0.157D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=6.52D-07 MaxDP=8.21D-05 DE=-1.84D-08 OVMax= 2.89D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.44D-07    CP:  9.98D-01  1.07D+00  9.96D-01  9.76D-01  1.33D+00
                    CP:  2.75D+00  3.00D+00  3.00D+00  2.68D+00
 E= -2901.19654575890     Delta-E=       -0.000000026411 Rises=F Damp=F
 DIIS: error= 2.04D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.19654575890     IErMin=10 ErrMin= 2.04D-06
 ErrMax= 2.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 4.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-02-0.162D-01 0.146D-01 0.979D-01 0.181D+00 0.125D-01
 Coeff-Com: -0.137D+01 0.167D+00 0.997D+00 0.918D+00
 Coeff:      0.124D-02-0.162D-01 0.146D-01 0.979D-01 0.181D+00 0.125D-01
 Coeff:     -0.137D+01 0.167D+00 0.997D+00 0.918D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.21D-07 MaxDP=5.02D-05 DE=-2.64D-08 OVMax= 1.78D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.15D-07    CP:  9.98D-01  1.07D+00  9.96D-01  9.76D-01  1.44D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
 E= -2901.19654576639     Delta-E=       -0.000000007493 Rises=F Damp=F
 DIIS: error= 1.29D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.19654576639     IErMin=11 ErrMin= 1.29D-06
 ErrMax= 1.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-10 BMatP= 1.60D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.208D-03-0.184D-02-0.168D-02-0.712D-03 0.268D-01 0.919D-01
 Coeff-Com:  0.163D-01-0.275D+00-0.498D-01 0.234D+00 0.960D+00
 Coeff:      0.208D-03-0.184D-02-0.168D-02-0.712D-03 0.268D-01 0.919D-01
 Coeff:      0.163D-01-0.275D+00-0.498D-01 0.234D+00 0.960D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.27D-07 MaxDP=1.49D-05 DE=-7.49D-09 OVMax= 4.16D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.16D-08    CP:  9.98D-01  1.07D+00  9.95D-01  9.75D-01  1.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.05D+00
                    CP:  1.50D+00
 E= -2901.19654576754     Delta-E=       -0.000000001146 Rises=F Damp=F
 DIIS: error= 1.06D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.19654576754     IErMin=12 ErrMin= 1.06D-06
 ErrMax= 1.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 3.54D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.188D-03 0.281D-02-0.370D-02-0.209D-01-0.288D-01 0.298D-01
 Coeff-Com:  0.306D+00-0.149D+00-0.227D+00-0.114D+00 0.403D+00 0.802D+00
 Coeff:     -0.188D-03 0.281D-02-0.370D-02-0.209D-01-0.288D-01 0.298D-01
 Coeff:      0.306D+00-0.149D+00-0.227D+00-0.114D+00 0.403D+00 0.802D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.79D-08 MaxDP=6.44D-06 DE=-1.15D-09 OVMax= 1.54D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.31D-08    CP:  9.98D-01  1.07D+00  9.95D-01  9.76D-01  1.49D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.12D+00
                    CP:  1.71D+00  1.35D+00
 E= -2901.19654576805     Delta-E=       -0.000000000506 Rises=F Damp=F
 DIIS: error= 9.68D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.19654576805     IErMin=13 ErrMin= 9.68D-07
 ErrMax= 9.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 2.35D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.132D-03 0.132D-02 0.259D-03-0.221D-02-0.165D-01-0.437D-01
 Coeff-Com:  0.246D-01 0.124D+00 0.137D-02-0.132D+00-0.449D+00 0.723D-01
 Coeff-Com:  0.142D+01
 Coeff:     -0.132D-03 0.132D-02 0.259D-03-0.221D-02-0.165D-01-0.437D-01
 Coeff:      0.246D-01 0.124D+00 0.137D-02-0.132D+00-0.449D+00 0.723D-01
 Coeff:      0.142D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.98D-08 MaxDP=8.62D-06 DE=-5.06D-10 OVMax= 2.21D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.22D-08    CP:  9.98D-01  1.07D+00  9.95D-01  9.76D-01  1.49D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.18D+00
                    CP:  1.90D+00  2.05D+00  2.31D+00
 E= -2901.19654576858     Delta-E=       -0.000000000537 Rises=F Damp=F
 DIIS: error= 8.57D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.19654576858     IErMin=14 ErrMin= 8.57D-07
 ErrMax= 8.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 1.78D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.219D-03-0.359D-02 0.529D-02 0.294D-01 0.383D-01-0.568D-01
 Coeff-Com: -0.443D+00 0.259D+00 0.341D+00 0.115D+00-0.737D+00-0.125D+01
 Coeff-Com:  0.450D+00 0.225D+01
 Coeff:      0.219D-03-0.359D-02 0.529D-02 0.294D-01 0.383D-01-0.568D-01
 Coeff:     -0.443D+00 0.259D+00 0.341D+00 0.115D+00-0.737D+00-0.125D+01
 Coeff:      0.450D+00 0.225D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.43D-07 MaxDP=2.08D-05 DE=-5.37D-10 OVMax= 5.43D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.62D-08    CP:  9.98D-01  1.07D+00  9.95D-01  9.78D-01  1.51D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.32D+00
                    CP:  2.30D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19654576975     Delta-E=       -0.000000001166 Rises=F Damp=F
 DIIS: error= 5.82D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.19654576975     IErMin=15 ErrMin= 5.82D-07
 ErrMax= 5.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-11 BMatP= 1.42D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.265D-03-0.349D-02 0.282D-02 0.194D-01 0.415D-01 0.139D-01
 Coeff-Com: -0.288D+00 0.142D-01 0.209D+00 0.194D+00 0.628D-01-0.859D+00
 Coeff-Com: -0.122D+01 0.139D+01 0.142D+01
 Coeff:      0.265D-03-0.349D-02 0.282D-02 0.194D-01 0.415D-01 0.139D-01
 Coeff:     -0.288D+00 0.142D-01 0.209D+00 0.194D+00 0.628D-01-0.859D+00
 Coeff:     -0.122D+01 0.139D+01 0.142D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.69D-07 MaxDP=2.46D-05 DE=-1.17D-09 OVMax= 6.43D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.01D-08    CP:  9.98D-01  1.07D+00  9.94D-01  9.80D-01  1.53D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.46D+00
                    CP:  2.79D+00  3.00D+00  3.00D+00  3.00D+00  2.65D+00
 E= -2901.19654577057     Delta-E=       -0.000000000825 Rises=F Damp=F
 DIIS: error= 2.61D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.19654577057     IErMin=16 ErrMin= 2.61D-07
 ErrMax= 2.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-11 BMatP= 8.17D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.553D-04 0.110D-02-0.205D-02-0.109D-01-0.105D-01 0.327D-01
 Coeff-Com:  0.165D+00-0.126D+00-0.140D+00-0.818D-02 0.408D+00 0.458D+00
 Coeff-Com: -0.546D+00-0.833D+00 0.317D+00 0.130D+01
 Coeff:     -0.553D-04 0.110D-02-0.205D-02-0.109D-01-0.105D-01 0.327D-01
 Coeff:      0.165D+00-0.126D+00-0.140D+00-0.818D-02 0.408D+00 0.458D+00
 Coeff:     -0.546D+00-0.833D+00 0.317D+00 0.130D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=9.59D-08 MaxDP=1.41D-05 DE=-8.25D-10 OVMax= 3.67D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.79D-08    CP:  9.98D-01  1.07D+00  9.94D-01  9.82D-01  1.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.55D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.54D+00
 E= -2901.19654577075     Delta-E=       -0.000000000173 Rises=F Damp=F
 DIIS: error= 8.46D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.19654577075     IErMin=17 ErrMin= 8.46D-08
 ErrMax= 8.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-12 BMatP= 2.23D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.604D-04 0.886D-03-0.103D-02-0.603D-02-0.102D-01 0.516D-02
 Coeff-Com:  0.891D-01-0.239D-01-0.806D-01-0.311D-01 0.770D-01 0.276D+00
 Coeff-Com:  0.804D-01-0.432D+00-0.198D+00 0.300D+00 0.955D+00
 Coeff:     -0.604D-04 0.886D-03-0.103D-02-0.603D-02-0.102D-01 0.516D-02
 Coeff:      0.891D-01-0.239D-01-0.806D-01-0.311D-01 0.770D-01 0.276D+00
 Coeff:      0.804D-01-0.432D+00-0.198D+00 0.300D+00 0.955D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.07D-08 MaxDP=2.83D-06 DE=-1.73D-10 OVMax= 7.32D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.36D-09    CP:  9.98D-01  1.07D+00  9.94D-01  9.82D-01  1.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.69D+00  1.30D+00
 E= -2901.19654577085     Delta-E=       -0.000000000104 Rises=F Damp=F
 DIIS: error= 8.95D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.19654577085     IErMin=17 ErrMin= 8.46D-08
 ErrMax= 8.95D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-12 BMatP= 6.45D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.142D-04-0.344D-03 0.748D-03 0.400D-02 0.296D-02-0.148D-01
 Coeff-Com: -0.594D-01 0.538D-01 0.519D-01-0.459D-02-0.174D+00-0.169D+00
 Coeff-Com:  0.263D+00 0.322D+00-0.180D+00-0.554D+00 0.130D+00 0.133D+01
 Coeff:      0.142D-04-0.344D-03 0.748D-03 0.400D-02 0.296D-02-0.148D-01
 Coeff:     -0.594D-01 0.538D-01 0.519D-01-0.459D-02-0.174D+00-0.169D+00
 Coeff:      0.263D+00 0.322D+00-0.180D+00-0.554D+00 0.130D+00 0.133D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.39D-08 MaxDP=1.59D-06 DE=-1.04D-10 OVMax= 4.04D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.23D-09    CP:  9.98D-01  1.07D+00  9.94D-01  9.83D-01  1.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.57D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.75D+00  1.50D+00  1.83D+00
 E= -2901.19654577077     Delta-E=        0.000000000078 Rises=F Damp=F
 DIIS: error= 8.21D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2901.19654577085     IErMin=19 ErrMin= 8.21D-08
 ErrMax= 8.21D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-12 BMatP= 2.92D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.222D-04-0.367D-03 0.543D-03 0.299D-02 0.406D-02-0.589D-02
 Coeff-Com: -0.436D-01 0.209D-01 0.415D-01 0.639D-02-0.711D-01-0.137D+00
 Coeff-Com:  0.538D-01 0.227D+00 0.461D-02-0.249D+00-0.236D+00 0.378D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.222D-04-0.367D-03 0.543D-03 0.299D-02 0.406D-02-0.589D-02
 Coeff:     -0.436D-01 0.209D-01 0.415D-01 0.639D-02-0.711D-01-0.137D+00
 Coeff:      0.538D-01 0.227D+00 0.461D-02-0.249D+00-0.236D+00 0.378D+00
 Coeff:      0.100D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.62D-09 MaxDP=6.23D-07 DE= 7.82D-11 OVMax= 1.53D-06

 Error on total polarization charges =  0.01203
 SCF Done:  E(UBHandHLYP) =  -2901.19654577     A.U. after   19 cycles
            NFock= 19  Conv=0.56D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.896922299402D+03 PE=-1.081998188561D+04 EE= 3.038570779653D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar 23 23:02:32 2021, MaxMem=   805306368 cpu:      5570.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 Leave Link  701 at Tue Mar 23 23:02:41 2021, MaxMem=   805306368 cpu:        34.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar 23 23:02:41 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar 23 23:05:08 2021, MaxMem=   805306368 cpu:       586.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.60525240D+00-7.42866724D+00-3.33054359D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000008876    0.000025912    0.000022704
      2        6          -0.000009681   -0.000019752   -0.000041039
      3        1          -0.000005653    0.000030752   -0.000016850
      4        1           0.000014014    0.000006405   -0.000002281
      5        1          -0.000001763    0.000015657    0.000028468
      6        1           0.000027972    0.000002018    0.000035721
      7        6           0.000016705   -0.000021745   -0.000008151
      8        6           0.000009634   -0.000058423   -0.000023236
      9        1           0.000002927   -0.000024657    0.000010174
     10        1          -0.000004903   -0.000021332    0.000014802
     11        1           0.000004278   -0.000011691    0.000000505
     12        1          -0.000001407    0.000008545   -0.000001986
     13       29           0.000000763    0.000066498    0.000050826
     14       17          -0.000008789   -0.000010875   -0.000003607
     15        8          -0.000053556   -0.000012849   -0.000025837
     16        8          -0.000024213    0.000001047    0.000017688
     17        1          -0.000001903   -0.000007080   -0.000000550
     18        1           0.000005637   -0.000011873   -0.000009431
     19        1          -0.000003742   -0.000012723    0.000000233
     20        1           0.000044024    0.000038439   -0.000006091
     21        7           0.000067862   -0.000010166   -0.000027540
     22        6          -0.000011205    0.000027815    0.000005765
     23        8          -0.000011526   -0.000025630   -0.000045273
     24        8          -0.000004792    0.000034507    0.000000170
     25        1          -0.000021926    0.000014255   -0.000029446
     26        1           0.000016569    0.000017836   -0.000000096
     27        1           0.000030374    0.000001004   -0.000009212
     28        1          -0.000031435    0.000012143    0.000018900
     29        6          -0.000047640   -0.000050932    0.000029980
     30        7           0.000012294   -0.000002835   -0.000019169
     31        8           0.000014753   -0.000022232    0.000009238
     32        8           0.000009240    0.000033475    0.000029090
     33        1          -0.000004871    0.000001927    0.000010750
     34        1          -0.000016839   -0.000010735   -0.000012665
     35        1          -0.000002324   -0.000002704   -0.000002553
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000067862 RMS     0.000022948
 Leave Link  716 at Tue Mar 23 23:05:08 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000130698 RMS     0.000023601
 Search for a local minimum.
 Step number  14 out of a maximum of  210
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .23601D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8   10   11
                                                     12   13   14
 DE= -5.45D-06 DEPred=-4.80D-06 R= 1.14D+00
 TightC=F SS=  1.41D+00  RLast= 4.21D-02 DXNew= 3.3636D-01 1.2643D-01
 Trust test= 1.14D+00 RLast= 4.21D-02 DXMaxT set to 2.00D-01
 ITU=  1  1  1  0  0 -1  0  0  0  1  1  0  0  0
     Eigenvalues ---    0.00043   0.00055   0.00074   0.00107   0.00125
     Eigenvalues ---    0.00201   0.00224   0.00258   0.00326   0.00389
     Eigenvalues ---    0.00446   0.00486   0.00876   0.01081   0.01209
     Eigenvalues ---    0.01274   0.01321   0.01488   0.01541   0.02070
     Eigenvalues ---    0.02245   0.02315   0.02500   0.02859   0.03013
     Eigenvalues ---    0.03121   0.03224   0.03399   0.03825   0.04007
     Eigenvalues ---    0.04295   0.04466   0.04610   0.04697   0.04738
     Eigenvalues ---    0.04806   0.04854   0.04970   0.05107   0.05268
     Eigenvalues ---    0.05425   0.05704   0.05817   0.06070   0.06593
     Eigenvalues ---    0.07425   0.07918   0.09301   0.09408   0.09735
     Eigenvalues ---    0.10896   0.12277   0.13041   0.13268   0.13734
     Eigenvalues ---    0.13777   0.15169   0.15669   0.16286   0.17064
     Eigenvalues ---    0.17387   0.17954   0.18477   0.18890   0.20398
     Eigenvalues ---    0.21479   0.22374   0.24243   0.25423   0.29786
     Eigenvalues ---    0.30601   0.31979   0.32618   0.33732   0.35207
     Eigenvalues ---    0.35363   0.35628   0.35807   0.35972   0.36183
     Eigenvalues ---    0.36537   0.36755   0.38392   0.41371   0.45393
     Eigenvalues ---    0.46146   0.46529   0.47829   0.48149   0.50919
     Eigenvalues ---    0.55516   0.55776   0.57058   0.57219   0.57564
     Eigenvalues ---    0.57894   0.71165   0.81596   0.98356
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13   12   11
 RFO step:  Lambda=-3.37406926D-07.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  6.15D-05 SmlDif=  1.00D-05
 RMS Error=  0.1394394374D-03 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.26503   -0.20120   -0.10729    0.04346
 Iteration  1 RMS(Cart)=  0.00466528 RMS(Int)=  0.00002377
 Iteration  2 RMS(Cart)=  0.00004168 RMS(Int)=  0.00000859
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000859
 ITry= 1 IFail=0 DXMaxC= 1.89D-02 DCOld= 1.00D+10 DXMaxT= 2.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87516  -0.00003  -0.00002  -0.00020  -0.00021   2.87495
    R2        2.04631  -0.00002  -0.00001  -0.00003  -0.00003   2.04627
    R3        2.04612   0.00000   0.00001  -0.00005  -0.00003   2.04609
    R4        2.04870  -0.00003   0.00000  -0.00008  -0.00008   2.04863
    R5        2.05033   0.00004  -0.00006   0.00021   0.00016   2.05049
    R6        2.81515  -0.00002  -0.00006   0.00014   0.00008   2.81524
    R7        2.86450   0.00005  -0.00013   0.00025   0.00012   2.86462
    R8        2.87671   0.00000   0.00002   0.00015   0.00017   2.87688
    R9        2.05001   0.00000  -0.00001   0.00001   0.00000   2.05001
   R10        2.04685   0.00000   0.00000   0.00000   0.00000   2.04685
   R11        2.05036  -0.00001   0.00000   0.00008   0.00008   2.05044
   R12        2.05499   0.00000  -0.00001   0.00011   0.00010   2.05508
   R13        2.86299  -0.00004   0.00006  -0.00003   0.00004   2.86303
   R14        2.77370   0.00001   0.00003   0.00018   0.00021   2.77391
   R15        4.27725  -0.00001   0.00010   0.00035   0.00045   4.27770
   R16        4.39198  -0.00002  -0.00055  -0.00092  -0.00147   4.39051
   R17        4.35646  -0.00002   0.00099   0.00172   0.00271   4.35916
   R18        3.92879   0.00003  -0.00012  -0.00139  -0.00152   3.92728
   R19        3.85737   0.00000  -0.00012  -0.00066  -0.00078   3.85660
   R20        3.90475   0.00005   0.00022   0.00197   0.00219   3.90694
   R21        1.80316  -0.00001   0.00001   0.00011   0.00011   1.80327
   R22        1.80282   0.00000  -0.00002   0.00013   0.00011   1.80293
   R23        1.80324   0.00000   0.00001   0.00001   0.00002   1.80326
   R24        1.80280   0.00001   0.00001  -0.00002  -0.00001   1.80280
   R25        1.91726  -0.00001  -0.00002   0.00015   0.00013   1.91739
   R26        1.91829   0.00001  -0.00007   0.00023   0.00016   1.91846
   R27        1.93555   0.00004   0.00001   0.00008   0.00009   1.93564
   R28        2.27490   0.00002   0.00006   0.00001   0.00006   2.27496
   R29        2.45407  -0.00001  -0.00009   0.00007  -0.00002   2.45405
   R30        1.81068  -0.00002   0.00001   0.00001   0.00002   1.81071
   R31        2.30307   0.00005  -0.00001  -0.00002  -0.00003   2.30303
   R32        2.44649  -0.00004   0.00003   0.00015   0.00018   2.44668
   R33        1.90418   0.00000   0.00000   0.00004   0.00004   1.90421
   R34        1.90945   0.00000   0.00000   0.00011   0.00010   1.90956
   R35        1.80956   0.00001  -0.00001   0.00005   0.00004   1.80960
    A1        1.91642   0.00000   0.00003  -0.00002   0.00000   1.91643
    A2        1.92715   0.00002  -0.00010   0.00008  -0.00002   1.92713
    A3        1.94207  -0.00001   0.00000   0.00001   0.00001   1.94209
    A4        1.87545  -0.00001  -0.00004  -0.00007  -0.00011   1.87534
    A5        1.90614   0.00000   0.00000  -0.00008  -0.00008   1.90605
    A6        1.89520   0.00000   0.00012   0.00008   0.00019   1.89540
    A7        1.92984   0.00000   0.00005  -0.00007  -0.00002   1.92982
    A8        1.93081  -0.00004   0.00001  -0.00003  -0.00002   1.93079
    A9        1.97921  -0.00002  -0.00022   0.00010  -0.00012   1.97909
   A10        1.85999   0.00002   0.00005   0.00023   0.00028   1.86027
   A11        1.88520   0.00001   0.00016  -0.00029  -0.00014   1.88506
   A12        1.87387   0.00004  -0.00004   0.00007   0.00004   1.87391
   A13        1.94455   0.00000  -0.00005  -0.00005  -0.00009   1.94446
   A14        1.89755   0.00000   0.00002   0.00001   0.00003   1.89758
   A15        1.95720   0.00000   0.00000   0.00003   0.00003   1.95723
   A16        1.89771   0.00001   0.00004   0.00015   0.00019   1.89790
   A17        1.89987  -0.00001  -0.00001   0.00000  -0.00002   1.89985
   A18        1.86442  -0.00001   0.00000  -0.00013  -0.00013   1.86429
   A19        1.91142   0.00001   0.00006   0.00003   0.00010   1.91152
   A20        1.99457  -0.00001   0.00003   0.00008   0.00010   1.99467
   A21        1.97818   0.00002  -0.00008   0.00009   0.00001   1.97819
   A22        1.82004   0.00000  -0.00003   0.00008   0.00005   1.82010
   A23        1.87531  -0.00002   0.00004  -0.00024  -0.00020   1.87511
   A24        1.87431   0.00001  -0.00002  -0.00007  -0.00008   1.87423
   A25        1.64024   0.00000  -0.00053  -0.00061  -0.00114   1.63909
   A26        1.64897   0.00000  -0.00033   0.00024  -0.00009   1.64888
   A27        1.73978  -0.00002   0.00017   0.00063   0.00080   1.74058
   A28        1.72280   0.00000   0.00006   0.00058   0.00063   1.72343
   A29        1.58159  -0.00001   0.00086   0.00123   0.00210   1.58369
   A30        1.56539   0.00001  -0.00016   0.00252   0.00237   1.56776
   A31        1.47873  -0.00002   0.00022  -0.00078  -0.00055   1.47818
   A32        1.54773   0.00001   0.00027  -0.00201  -0.00176   1.54597
   A33        1.54133  -0.00001  -0.00073  -0.00179  -0.00253   1.53879
   A34        1.51489   0.00002   0.00060   0.00119   0.00178   1.51667
   A35        2.81940   0.00002  -0.00028  -0.00152  -0.00182   2.81758
   A36        1.43735   0.00003  -0.00022  -0.00076  -0.00097   1.43638
   A37        1.38396  -0.00001   0.00002  -0.00031  -0.00029   1.38367
   A38        1.98675   0.00001  -0.00151  -0.00334  -0.00491   1.98184
   A39        2.26555  -0.00001   0.00066  -0.00513  -0.00453   2.26102
   A40        1.85846  -0.00001   0.00003  -0.00006  -0.00010   1.85836
   A41        2.00495  -0.00001  -0.00087  -0.00232  -0.00320   2.00175
   A42        2.16851   0.00001   0.00056  -0.00223  -0.00168   2.16683
   A43        1.85768   0.00000  -0.00015  -0.00028  -0.00044   1.85724
   A44        1.92864   0.00000  -0.00001  -0.00029  -0.00030   1.92834
   A45        1.94414  -0.00002  -0.00022   0.00009  -0.00013   1.94401
   A46        1.96652   0.00000   0.00003  -0.00013  -0.00010   1.96643
   A47        1.87432   0.00000  -0.00003  -0.00013  -0.00016   1.87416
   A48        1.88672   0.00001   0.00013   0.00003   0.00016   1.88688
   A49        1.85946   0.00002   0.00009   0.00046   0.00055   1.86001
   A50        2.10576   0.00010  -0.00015  -0.00053  -0.00069   2.10508
   A51        2.06918  -0.00003  -0.00010   0.00047   0.00037   2.06956
   A52        2.10824  -0.00007   0.00025   0.00006   0.00031   2.10855
   A53        2.60635  -0.00004   0.00080   0.00034   0.00114   2.60749
   A54        1.99980  -0.00003  -0.00034   0.00000  -0.00035   1.99945
   A55        2.10970   0.00000   0.00007   0.00013   0.00020   2.10991
   A56        2.10064  -0.00005  -0.00002  -0.00037  -0.00039   2.10025
   A57        2.07212   0.00004  -0.00005   0.00023   0.00018   2.07230
   A58        1.95838   0.00001  -0.00006  -0.00006  -0.00013   1.95825
   A59        1.92479  -0.00002   0.00005   0.00004   0.00009   1.92488
   A60        1.92767   0.00001  -0.00005   0.00004  -0.00001   1.92767
   A61        1.94437   0.00001   0.00019   0.00111   0.00130   1.94568
   A62        1.84052  -0.00002  -0.00012  -0.00101  -0.00112   1.83939
   A63        1.86413   0.00000  -0.00001  -0.00017  -0.00019   1.86395
   A64        2.00927  -0.00002  -0.00017  -0.00071  -0.00089   2.00838
   A65        1.97982  -0.00003   0.00002  -0.00006  -0.00004   1.97978
   A66        3.11897  -0.00002  -0.00030  -0.00139  -0.00170   3.11727
   A67        3.28920  -0.00001  -0.00085  -0.00038  -0.00123   3.28797
   A68        3.10645  -0.00001   0.00008   0.00019   0.00027   3.10672
   A69        3.15433   0.00000   0.00103  -0.00076   0.00026   3.15458
    D1        1.02917   0.00002   0.00223   0.00265   0.00488   1.03404
    D2       -1.02723   0.00002   0.00213   0.00243   0.00455  -1.02268
    D3       -3.13365   0.00001   0.00232   0.00228   0.00460  -3.12904
    D4       -1.03571   0.00001   0.00232   0.00270   0.00502  -1.03069
    D5       -3.09211   0.00001   0.00221   0.00248   0.00469  -3.08741
    D6        1.08466   0.00000   0.00241   0.00234   0.00474   1.08941
    D7       -3.14158   0.00001   0.00224   0.00254   0.00478  -3.13680
    D8        1.08520   0.00001   0.00214   0.00232   0.00446   1.08966
    D9       -1.02121   0.00000   0.00233   0.00218   0.00451  -1.01671
   D10        1.17863   0.00000  -0.00040   0.00265   0.00225   1.18088
   D11       -0.90332   0.00001  -0.00022   0.00295   0.00273  -0.90059
   D12       -2.99193   0.00001  -0.00021   0.00239   0.00217  -2.98976
   D13       -0.92006   0.00001  -0.00050   0.00261   0.00211  -0.91794
   D14       -3.00200   0.00003  -0.00032   0.00291   0.00259  -2.99941
   D15        1.19257   0.00002  -0.00031   0.00235   0.00204   1.19461
   D16       -2.93655  -0.00002  -0.00069   0.00281   0.00211  -2.93444
   D17        1.26469  -0.00001  -0.00052   0.00310   0.00259   1.26728
   D18       -0.82393  -0.00002  -0.00051   0.00254   0.00204  -0.82189
   D19        2.05749   0.00002  -0.00058   0.00318   0.00260   2.06009
   D20       -1.08499   0.00004  -0.00055   0.00316   0.00260  -1.08239
   D21       -2.08051   0.00000  -0.00055   0.00295   0.00240  -2.07811
   D22        1.06020   0.00002  -0.00052   0.00292   0.00240   1.06259
   D23       -0.08080   0.00005  -0.00043   0.00310   0.00268  -0.07812
   D24        3.05991   0.00007  -0.00040   0.00308   0.00268   3.06259
   D25       -3.07144   0.00000  -0.00054   0.00041  -0.00014  -3.07158
   D26       -1.03724  -0.00001  -0.00052   0.00058   0.00006  -1.03718
   D27        1.11804   0.00001  -0.00059   0.00062   0.00004   1.11807
   D28        1.12067  -0.00001  -0.00057   0.00024  -0.00033   1.12034
   D29       -3.12831  -0.00001  -0.00055   0.00042  -0.00014  -3.12845
   D30       -0.97304   0.00001  -0.00062   0.00046  -0.00016  -0.97320
   D31       -0.93693   0.00000  -0.00059   0.00038  -0.00020  -0.93714
   D32        1.09727  -0.00001  -0.00057   0.00056  -0.00001   1.09726
   D33       -3.03064   0.00001  -0.00063   0.00060  -0.00003  -3.03067
   D34        2.46074   0.00000  -0.00030  -0.00075  -0.00106   2.45969
   D35       -0.72225  -0.00001  -0.00034  -0.00075  -0.00109  -0.72334
   D36       -1.73610   0.00000  -0.00024  -0.00061  -0.00085  -1.73695
   D37        1.36409  -0.00001  -0.00027  -0.00061  -0.00088   1.36321
   D38        0.25050  -0.00002  -0.00021  -0.00087  -0.00108   0.24942
   D39       -2.93250  -0.00003  -0.00024  -0.00087  -0.00111  -2.93361
   D40       -2.62796   0.00001  -0.00022  -0.00189  -0.00211  -2.63007
   D41        1.47656   0.00000  -0.00046  -0.00332  -0.00378   1.47278
   D42       -0.57988   0.00000  -0.00044  -0.00316  -0.00360  -0.58348
   D43        1.54106   0.00001  -0.00028  -0.00182  -0.00210   1.53896
   D44       -0.63760   0.00000  -0.00051  -0.00326  -0.00377  -0.64138
   D45       -2.69405   0.00000  -0.00050  -0.00310  -0.00359  -2.69764
   D46       -0.40809   0.00001  -0.00025  -0.00178  -0.00203  -0.41012
   D47       -2.58675   0.00000  -0.00049  -0.00321  -0.00370  -2.59045
   D48        1.63999   0.00001  -0.00048  -0.00305  -0.00352   1.63647
   D49       -0.06893   0.00000   0.00181   0.00096   0.00278  -0.06615
   D50       -2.52147   0.00001   0.00347   0.01602   0.01948  -2.50200
   D51        1.67204  -0.00002   0.00204   0.00166   0.00370   1.67574
   D52       -0.78051  -0.00001   0.00369   0.01672   0.02040  -0.76011
   D53       -1.79171   0.00001   0.00177   0.00021   0.00199  -1.78973
   D54        2.03892   0.00002   0.00342   0.01527   0.01869   2.05761
   D55        3.10781   0.00001   0.00174   0.00077   0.00251   3.11032
   D56        0.65526   0.00002   0.00339   0.01582   0.01921   0.67447
   D57        0.19685   0.00000   0.00140  -0.00011   0.00130   0.19815
   D58        2.55414   0.00000   0.00121  -0.00691  -0.00569   2.54845
   D59       -2.29317   0.00001   0.00238   0.01507   0.01744  -2.27572
   D60        0.06412   0.00001   0.00219   0.00826   0.01046   0.07458
   D61        0.25858   0.00000  -0.00039  -0.00100  -0.00138   0.25720
   D62        2.59497   0.00000  -0.00114  -0.00760  -0.00874   2.58623
   D63       -1.47993   0.00002  -0.00058  -0.00147  -0.00205  -1.48199
   D64        0.85646   0.00001  -0.00133  -0.00808  -0.00941   0.84704
   D65        1.97958  -0.00001  -0.00038  -0.00056  -0.00094   1.97864
   D66       -1.96722  -0.00001  -0.00113  -0.00716  -0.00830  -1.97551
   D67       -2.91834  -0.00001  -0.00034  -0.00080  -0.00114  -2.91948
   D68       -0.58195  -0.00002  -0.00109  -0.00741  -0.00850  -0.59045
   D69        1.78570   0.00002  -0.00104  -0.01187  -0.01291   1.77279
   D70        0.14261   0.00003  -0.00066  -0.01147  -0.01214   0.13047
   D71       -2.85131   0.00002  -0.00133  -0.01198  -0.01331  -2.86462
   D72       -1.44343   0.00001  -0.00275  -0.02302  -0.02576  -1.46920
   D73       -1.33384   0.00004  -0.00076  -0.01050  -0.01126  -1.34510
   D74       -2.77011   0.00002   0.00071   0.00391   0.00461  -2.76549
   D75       -0.60229   0.00001   0.00087   0.00475   0.00562  -0.59667
   D76        1.41365   0.00000   0.00088   0.00453   0.00541   1.41906
   D77       -1.12989   0.00001   0.00015   0.00367   0.00383  -1.12606
   D78        1.03793   0.00001   0.00031   0.00452   0.00483   1.04276
   D79        3.05387   0.00000   0.00032   0.00430   0.00462   3.05849
   D80        1.86769   0.00002   0.00115   0.00395   0.00510   1.87279
   D81       -2.24767   0.00001   0.00131   0.00479   0.00611  -2.24157
   D82       -0.23173   0.00001   0.00132   0.00457   0.00589  -0.22584
   D83        0.45879   0.00003   0.00240   0.01503   0.01742   0.47621
   D84        2.62661   0.00002   0.00256   0.01587   0.01843   2.64504
   D85       -1.64064   0.00001   0.00257   0.01565   0.01822  -1.62242
   D86        0.34823  -0.00001   0.00041   0.00240   0.00281   0.35104
   D87        2.51606  -0.00001   0.00057   0.00325   0.00381   2.51987
   D88       -1.75119  -0.00002   0.00057   0.00302   0.00360  -1.74759
   D89        1.36478   0.00001  -0.00074  -0.00019  -0.00092   1.36386
   D90       -1.76929   0.00001   0.00032  -0.00091  -0.00058  -1.76987
   D91        2.95890   0.00000   0.00012   0.00124   0.00138   2.96028
   D92       -0.21795   0.00000  -0.00053  -0.00294  -0.00348  -0.22143
   D93        1.81922   0.00013   0.00163   0.00675   0.00838   1.82760
   D94       -1.32146   0.00011   0.00160   0.00678   0.00838  -1.31308
   D95       -0.01119   0.00000   0.00038   0.00079   0.00118  -0.01001
   D96        3.12951   0.00002   0.00041   0.00076   0.00117   3.13069
   D97        0.03655   0.00002   0.00056   0.00288   0.00344   0.03999
   D98       -3.06431   0.00002   0.00059   0.00290   0.00349  -3.06082
   D99        0.04463   0.00000   0.00032   0.00066   0.00098   0.04560
   D100      -3.13748   0.00000   0.00029   0.00065   0.00094  -3.13654
         Item               Value     Threshold  Converged?
 Maximum Force            0.000131     0.000450     YES
 RMS     Force            0.000024     0.000300     YES
 Maximum Displacement     0.018906     0.001800     NO 
 RMS     Displacement     0.004676     0.001200     NO 
 Predicted change in Energy=-1.975111D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar 23 23:05:08 2021, MaxMem=   805306368 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.551403   -1.359351   -0.399217
      2          6           0        3.169314   -1.299110    0.233813
      3          1           0        4.894768   -2.385737   -0.433537
      4          1           0        5.263095   -0.798556    0.193518
      5          1           0        4.541837   -0.952655   -1.404081
      6          1           0        3.192915   -1.704232    1.240144
      7          6           0       -4.166519   -1.303830   -0.162496
      8          6           0       -2.861442   -0.751676    0.393862
      9          1           0       -4.081234   -1.532052   -1.219603
     10          1           0       -4.943483   -0.561170   -0.028371
     11          1           0       -4.490555   -2.195686    0.363735
     12          1           0       -2.958614   -0.600774    1.466453
     13         29           0       -0.450729    0.793088   -0.227092
     14         17           0       -0.394079    3.050572   -0.384308
     15          8           0       -0.424786    0.795238    2.096118
     16          8           0       -0.514765    0.455417   -2.508115
     17          1           0       -0.286208    1.220311   -3.030884
     18          1           0       -0.129016   -0.297489   -2.949071
     19          1           0       -0.340167    1.666653    2.475678
     20          1           0        0.005676    0.194376    2.699369
     21          7           0        2.202495   -2.130365   -0.536678
     22          6           0        2.601457    0.104500    0.306933
     23          8           0        1.586728    0.386424   -0.276264
     24          8           0        3.232367    0.993883    1.012190
     25          1           0        4.023532    0.670637    1.445419
     26          1           0        2.433343   -3.114672   -0.450993
     27          1           0        2.221232   -1.899392   -1.525080
     28          1           0        1.235292   -2.001857   -0.224930
     29          6           0       -1.678670   -1.688046    0.253755
     30          7           0       -2.474929    0.534769   -0.198061
     31          8           0       -0.573519   -1.261542   -0.032598
     32          8           0       -1.816958   -2.954938    0.482175
     33          1           0       -2.715661   -3.207558    0.695503
     34          1           0       -2.936725    1.292143    0.279979
     35          1           0       -2.764906    0.579776   -1.165009
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.521357   0.000000
     3  H    1.082842   2.145532   0.000000
     4  H    1.082742   2.153160   1.745854   0.000000
     5  H    1.084087   2.164844   1.766420   1.759625   0.000000
     6  H    2.156836   1.085073   2.482330   2.490246   3.062088
     7  C    8.721312   7.346531   9.129672   9.449850   8.803427
     8  C    7.479875   6.057666   7.969539   8.127142   7.621125
     9  H    8.673252   7.398455   9.050707   9.478999   8.644484
    10  H    9.535591   8.150507  10.014209  10.211749   9.592556
    11  H    9.112550   7.713256   9.421043   9.854676   9.287325
    12  H    7.775380   6.289561   8.274761   8.322018   8.038691
    13  Cu   5.448297   4.206475   6.222691   5.946261   5.418361
    14  Cl   6.626118   5.656817   7.584707   6.866826   6.436539
    15  O    5.969205   4.557634   6.694431   6.205808   6.322489
    16  O    5.779870   4.916195   6.452835   6.500380   5.363840
    17  H    6.081349   5.380182   6.825855   6.728102   5.538798
    18  H    5.434670   4.691799   5.993922   6.261134   4.963175
    19  H    6.430333   5.112550   7.231179   6.533151   6.763673
    20  H    5.716550   4.279962   6.354157   5.908102   6.223403
    21  N    2.476031   1.489759   2.706323   3.416749   2.758969
    22  C    2.538464   1.515892   3.465379   2.812951   2.794677
    23  O    3.442694   2.367653   4.318882   3.891086   3.434788
    24  O    3.044608   2.422325   4.034295   2.829650   3.367802
    25  H    2.793239   2.465275   3.692012   2.293971   3.320146
    26  H    2.751366   2.075302   2.567151   3.713123   3.166771
    27  H    2.643655   2.086362   2.928445   3.663107   2.509215
    28  H    3.382275   2.108255   3.685464   4.224479   3.663940
    29  C    6.272816   4.863601   6.645993   6.998780   6.479500
    30  N    7.279938   5.950387   7.930778   7.861813   7.273371
    31  O    5.138950   3.752490   5.597028   5.859313   5.305020
    32  O    6.624105   5.259882   6.797777   7.406784   6.928302
    33  H    7.577896   6.203891   7.737490   8.349600   7.884422
    34  H    7.972690   6.633282   8.681485   8.462597   7.987744
    35  H    7.607564   6.379802   8.246206   8.257977   7.469537
                    6          7          8          9         10
     6  H    0.000000
     7  C    7.502598   0.000000
     8  C    6.186986   1.522377   0.000000
     9  H    7.680706   1.084820   2.167983   0.000000
    10  H    8.313645   1.083147   2.132948   1.762135   0.000000
    11  H    7.748892   1.085046   2.177173   1.764911   1.740843
    12  H    6.253810   2.146344   1.087503   3.056542   2.485110
    13  Cu   4.654624   4.267122   2.929747   4.424017   4.696631
    14  Cl   6.173616   5.765528   4.598969   5.940815   5.819660
    15  O    4.479710   4.848504   3.350808   5.457097   5.174159
    16  O    5.697405   4.683182   3.922428   4.281356   5.176498
    17  H    6.236900   5.445709   4.716932   5.025781   5.820564
    18  H    5.528442   5.007909   4.341387   4.487230   5.637296
    19  H    5.037070   5.515859   4.066829   6.154868   5.694206
    20  H    3.986545   5.276561   3.798782   5.919606   5.701368
    21  N    2.078369   6.433313   5.330118   6.348986   7.333877
    22  C    2.119486   6.928871   5.530268   7.047480   7.581666
    23  O    3.041410   5.997479   4.640104   6.057742   6.603260
    24  O    2.708015   7.835999   6.368973   8.052950   8.387221
    25  H    2.524296   8.576762   7.108559   8.811437   9.170429
    26  H    2.329428   6.849858   5.859376   6.747975   7.817707
    27  H    2.937468   6.558558   5.552762   6.320549   7.440707
    28  H    2.463190   5.447082   4.327712   5.429139   6.347557
    29  C    4.970469   2.551525   1.515048   2.822664   3.465321
    30  N    6.261470   2.498636   1.467891   2.809896   2.706221
    31  O    4.000234   3.595596   2.382525   3.712981   4.425735
    32  O    5.218966   2.943161   2.439900   3.169795   3.970635
    33  H    6.121102   2.542701   2.478628   2.887860   3.534198
    34  H    6.890040   2.906415   2.048372   3.396281   2.748986
    35  H    6.818876   2.552944   2.052355   2.489080   2.709225
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.471148   0.000000
    13  Cu   5.059846   3.331732   0.000000
    14  Cl   6.698052   4.830578   2.263661   0.000000
    15  O    5.336409   2.960679   2.323356   3.352609   0.000000
    16  O    5.575193   4.783841   2.306771   3.355585   4.617634
    17  H    6.392887   5.539327   2.840922   3.219605   5.146459
    18  H    5.796624   5.253138   2.949920   4.225847   5.170635
    19  H    6.050098   3.607773   2.842588   3.177681   0.954248
    20  H    5.602114   3.307471   3.021744   4.222171   0.954068
    21  N    6.753660   5.743625   3.960053   5.797200   4.732164
    22  C    7.455918   5.723311   3.174141   4.257980   3.582799
    23  O    6.634023   4.967068   2.078226   3.321590   3.137119
    24  O    8.380773   6.409176   3.891186   4.396736   3.819571
    25  H    9.048510   7.096992   4.778210   5.341094   4.497384
    26  H    7.031976   6.250559   4.861953   6.782994   5.472118
    27  H    6.978789   6.120987   4.009189   5.713437   5.232162
    28  H    5.759290   4.734201   3.264106   5.311054   3.995856
    29  C    2.859457   2.071486   2.809818   4.950939   3.336650
    30  N    3.440021   2.072200   2.040823   3.270151   3.087749
    31  O    4.046341   2.893519   2.067464   4.330153   2.963765
    32  O    2.781836   2.795402   4.051831   6.232297   4.313557
    33  H    2.069831   2.729233   4.688951   6.761651   4.819980
    34  H    3.819208   2.234129   2.585798   3.162024   3.139286
    35  H    3.608062   2.890642   2.506114   3.512143   4.019644
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954247   0.000000
    18  H    0.953998   1.528110   0.000000
    19  H    5.131839   5.524885   5.773244   0.000000
    20  H    5.239933   5.828683   5.671416   1.528805   0.000000
    21  N    4.237492   4.862277   3.822960   5.473278   4.549993
    22  C    4.214081   4.552435   4.268330   3.974535   3.531276
    23  O    3.066299   3.433829   3.248909   3.595150   3.375056
    24  O    5.169477   5.364521   5.353329   3.918854   3.727911
    25  H    6.022698   6.238051   6.123110   4.592967   4.235845
    26  H    5.066422   5.730957   4.554404   6.254505   5.173795
    27  H    3.741278   4.276359   3.180803   5.939992   5.209465
    28  H    3.783363   4.535494   3.491010   4.820096   3.858357
    29  C    3.684703   4.602862   3.820100   4.240583   3.515902
    30  N    3.030659   3.644908   3.709989   3.603783   3.829409
    31  O    3.013235   3.902801   3.103674   3.862671   3.149414
    32  O    4.718905   5.667228   4.656675   5.245386   4.261000
    33  H    5.340833   6.276482   5.333118   5.707007   4.795238
    34  H    3.786749   4.241723   4.564747   3.421033   3.964374
    35  H    2.623458   3.167920   3.301573   4.507246   4.770542
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.421874   0.000000
    23  O    2.604076   1.203858   0.000000
    24  O    3.636008   1.298628   2.176522   0.000000
    25  H    3.884649   1.907606   2.997163   0.958185   0.000000
    26  H    1.014639   3.311463   3.606239   4.433911   4.522571
    27  H    1.015204   2.741610   2.680875   3.978841   4.321713
    28  H    1.024296   2.566325   2.414545   3.806997   4.207918
    29  C    3.985457   4.640639   3.904762   5.646790   6.284787
    30  N    5.394061   5.119555   4.065118   5.852240   6.704437
    31  O    2.952152   3.473014   2.727972   4.545689   5.201031
    32  O    4.227763   5.377105   4.829597   6.431934   6.941466
    33  H    5.183326   6.276341   5.689604   7.289131   7.811498
    34  H    6.228328   5.664157   4.646650   6.219548   7.084468
    35  H    5.693394   5.584832   4.445668   6.393665   7.273615
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.635714   0.000000
    28  H    1.650693   1.634921   0.000000
    29  C    4.409147   4.291637   2.969645   0.000000
    30  N    6.121563   5.453443   4.494545   2.403970   0.000000
    31  O    3.556735   3.231870   1.963888   1.218713   2.620967
    32  O    4.354466   4.631439   3.274842   1.294726   3.615757
    33  H    5.275919   5.569129   4.232132   1.891933   3.855051
    34  H    6.985125   6.328400   5.339578   3.234952   1.007667
    35  H    6.417208   5.580098   4.852851   2.887181   1.010495
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.163035   0.000000
    33  H    2.984273   0.957598   0.000000
    34  H    3.493387   4.396868   4.524249   0.000000
    35  H    3.078145   4.013230   4.219932   1.620178   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.45D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.564422   -1.208750    0.475439
      2          6           0       -3.191685   -1.216624   -0.180350
      3          1           0       -4.932520   -2.222877    0.568151
      4          1           0       -5.271490   -0.661242   -0.134987
      5          1           0       -4.528524   -0.751150    1.457557
      6          1           0       -3.241596   -1.672370   -1.163807
      7          6           0        4.147228   -1.388623    0.106529
      8          6           0        2.847409   -0.832680   -0.458300
      9          1           0        4.073425   -1.559766    1.175219
     10          1           0        4.940089   -0.673995   -0.077546
     11          1           0        4.440504   -2.314431   -0.377406
     12          1           0        2.930928   -0.739833   -1.538609
     13         29           0        0.486084    0.803236    0.117325
     14         17           0        0.487957    3.066534    0.157844
     15          8           0        0.422624    0.686231   -2.202215
     16          8           0        0.578622    0.582127    2.411609
     17          1           0        0.377581    1.378561    2.897265
     18          1           0        0.181515   -0.136918    2.896781
     19          1           0        0.353501    1.538791   -2.625244
     20          1           0       -0.032300    0.066269   -2.766959
     21          7           0       -2.233429   -2.031505    0.617832
     22          6           0       -2.590470    0.166355   -0.334746
     23          8           0       -1.559764    0.451921    0.217858
     24          8           0       -3.210468    1.034035   -1.075806
     25          1           0       -4.016307    0.709229   -1.479839
     26          1           0       -2.489959   -3.012691    0.586855
     27          1           0       -2.230444   -1.749460    1.593066
     28          1           0       -1.268508   -1.944039    0.285478
     29          6           0        1.644212   -1.730004   -0.252149
     30          7           0        2.502526    0.492048    0.071657
     31          8           0        0.554749   -1.261158    0.028058
     32          8           0        1.747343   -3.010114   -0.416458
     33          1           0        2.635941   -3.296315   -0.629712
     34          1           0        2.975158    1.211695   -0.451908
     35          1           0        2.809133    0.579429    1.030540
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4855370      0.2979542      0.2266875
 Leave Link  202 at Tue Mar 23 23:05:08 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1983.0276922983 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2661
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.80D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     181
 GePol: Fraction of low-weight points (<1% of avg)   =       6.80%
 GePol: Cavity surface area                          =    350.437 Ang**2
 GePol: Cavity volume                                =    365.760 Ang**3
 Leave Link  301 at Tue Mar 23 23:05:08 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  7.96D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   538   538   538   538   538 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar 23 23:05:09 2021, MaxMem=   805306368 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar 23 23:05:09 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/jdb488/Gau-12300.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000050    0.000187   -0.000315 Ang=   0.04 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Leave Link  401 at Tue Mar 23 23:05:10 2021, MaxMem=   805306368 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21242763.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   2627.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.70D-15 for   1478   1217.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   2661.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.99D-12 for   2077   2038.
 E= -2901.19643074163    
 DIIS: error= 2.46D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.19643074163     IErMin= 1 ErrMin= 2.46D-04
 ErrMax= 2.46D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-04 BMatP= 3.52D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.46D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.432 Goal=   None    Shift=    0.000
 Gap=     0.432 Goal=   None    Shift=    0.000
 RMSDP=8.58D-05 MaxDP=6.54D-03              OVMax= 1.66D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.44D-05    CP:  9.99D-01
 E= -2901.19654104379     Delta-E=       -0.000110302154 Rises=F Damp=F
 DIIS: error= 4.56D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.19654104379     IErMin= 2 ErrMin= 4.56D-05
 ErrMax= 4.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 3.52D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D+00 0.111D+01
 Coeff:     -0.112D+00 0.111D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.23D-05 MaxDP=1.64D-03 DE=-1.10D-04 OVMax= 4.40D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.20D-06    CP:  9.99D-01  1.08D+00
 E= -2901.19654435731     Delta-E=       -0.000003313526 Rises=F Damp=F
 DIIS: error= 4.10D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.19654435731     IErMin= 3 ErrMin= 4.10D-05
 ErrMax= 4.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-06 BMatP= 1.03D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.692D-01 0.539D+00 0.530D+00
 Coeff:     -0.692D-01 0.539D+00 0.530D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.27D-06 MaxDP=5.83D-04 DE=-3.31D-06 OVMax= 2.77D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.81D-06    CP:  9.99D-01  1.08D+00  8.70D-01
 E= -2901.19654535451     Delta-E=       -0.000000997195 Rises=F Damp=F
 DIIS: error= 9.37D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.19654535451     IErMin= 4 ErrMin= 9.37D-06
 ErrMax= 9.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-07 BMatP= 5.85D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.330D-03-0.425D-01 0.142D+00 0.900D+00
 Coeff:      0.330D-03-0.425D-01 0.142D+00 0.900D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.29D-06 MaxDP=2.37D-04 DE=-9.97D-07 OVMax= 9.67D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.04D-06    CP:  9.99D-01  1.08D+00  9.39D-01  8.80D-01
 E= -2901.19654544402     Delta-E=       -0.000000089514 Rises=F Damp=F
 DIIS: error= 6.97D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.19654544402     IErMin= 5 ErrMin= 6.97D-06
 ErrMax= 6.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-08 BMatP= 2.97D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.457D-02-0.564D-01 0.348D-01 0.433D+00 0.584D+00
 Coeff:      0.457D-02-0.564D-01 0.348D-01 0.433D+00 0.584D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.15D-07 MaxDP=1.07D-04 DE=-8.95D-08 OVMax= 5.69D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.72D-07    CP:  9.99D-01  1.08D+00  9.48D-01  9.82D-01  8.39D-01
 E= -2901.19654546822     Delta-E=       -0.000000024196 Rises=F Damp=F
 DIIS: error= 6.52D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.19654546822     IErMin= 6 ErrMin= 6.52D-06
 ErrMax= 6.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-08 BMatP= 6.63D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-02-0.687D-02-0.158D-01-0.567D-01 0.127D+00 0.951D+00
 Coeff:      0.101D-02-0.687D-02-0.158D-01-0.567D-01 0.127D+00 0.951D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.76D-07 MaxDP=2.20D-05 DE=-2.42D-08 OVMax= 8.88D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.96D-07    CP:  9.99D-01  1.08D+00  9.53D-01  1.01D+00  8.87D-01
                    CP:  1.44D+00
 E= -2901.19654548835     Delta-E=       -0.000000020133 Rises=F Damp=F
 DIIS: error= 5.85D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.19654548835     IErMin= 7 ErrMin= 5.85D-06
 ErrMax= 5.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 1.44D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.923D-03 0.137D-01-0.154D-01-0.142D+00-0.114D+00 0.347D+00
 Coeff-Com:  0.911D+00
 Coeff:     -0.923D-03 0.137D-01-0.154D-01-0.142D+00-0.114D+00 0.347D+00
 Coeff:      0.911D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.19D-07 MaxDP=2.29D-05 DE=-2.01D-08 OVMax= 9.22D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.33D-07    CP:  9.99D-01  1.08D+00  9.54D-01  1.01D+00  9.54D-01
                    CP:  1.73D+00  1.59D+00
 E= -2901.19654550674     Delta-E=       -0.000000018385 Rises=F Damp=F
 DIIS: error= 5.29D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.19654550674     IErMin= 8 ErrMin= 5.29D-06
 ErrMax= 5.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-09 BMatP= 1.06D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.170D-02 0.174D-01 0.452D-02-0.440D-01-0.206D+00-0.671D+00
 Coeff-Com:  0.569D+00 0.133D+01
 Coeff:     -0.170D-02 0.174D-01 0.452D-02-0.440D-01-0.206D+00-0.671D+00
 Coeff:      0.569D+00 0.133D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.00D-07 MaxDP=4.41D-05 DE=-1.84D-08 OVMax= 1.78D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.18D-07    CP:  9.99D-01  1.08D+00  9.53D-01  1.02D+00  1.03D+00
                    CP:  2.19D+00  2.71D+00  2.87D+00
 E= -2901.19654553695     Delta-E=       -0.000000030219 Rises=F Damp=F
 DIIS: error= 3.99D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.19654553695     IErMin= 9 ErrMin= 3.99D-06
 ErrMax= 3.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-09 BMatP= 8.51D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.286D-03-0.924D-02 0.224D-01 0.169D+00 0.371D-01-0.848D+00
 Coeff-Com: -0.975D+00 0.752D+00 0.185D+01
 Coeff:      0.286D-03-0.924D-02 0.224D-01 0.169D+00 0.371D-01-0.848D+00
 Coeff:     -0.975D+00 0.752D+00 0.185D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=7.92D-07 MaxDP=8.54D-05 DE=-3.02D-08 OVMax= 3.47D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.42D-07    CP:  9.99D-01  1.08D+00  9.52D-01  1.03D+00  1.14D+00
                    CP:  2.94D+00  3.00D+00  3.00D+00  2.91D+00
 E= -2901.19654557592     Delta-E=       -0.000000038965 Rises=F Damp=F
 DIIS: error= 2.17D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.19654557592     IErMin=10 ErrMin= 2.17D-06
 ErrMax= 2.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 5.48D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-02-0.160D-01 0.871D-02 0.114D+00 0.139D+00-0.454D-01
 Coeff-Com: -0.872D+00-0.382D+00 0.982D+00 0.107D+01
 Coeff:      0.120D-02-0.160D-01 0.871D-02 0.114D+00 0.139D+00-0.454D-01
 Coeff:     -0.872D+00-0.382D+00 0.982D+00 0.107D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.51D-07 MaxDP=5.65D-05 DE=-3.90D-08 OVMax= 2.31D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.26D-07    CP:  9.99D-01  1.08D+00  9.53D-01  1.04D+00  1.23D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.75D+00
 E= -2901.19654558751     Delta-E=       -0.000000011593 Rises=F Damp=F
 DIIS: error= 1.27D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.19654558751     IErMin=11 ErrMin= 1.27D-06
 ErrMax= 1.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-10 BMatP= 1.95D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.286D-03-0.295D-02-0.941D-03 0.415D-02 0.296D-01 0.118D+00
 Coeff-Com: -0.750D-01-0.190D+00-0.714D-01 0.278D+00 0.910D+00
 Coeff:      0.286D-03-0.295D-02-0.941D-03 0.415D-02 0.296D-01 0.118D+00
 Coeff:     -0.750D-01-0.190D+00-0.714D-01 0.278D+00 0.910D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.23D-07 MaxDP=1.32D-05 DE=-1.16D-08 OVMax= 3.81D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.38D-08    CP:  9.99D-01  1.08D+00  9.53D-01  1.03D+00  1.26D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  1.20D+00
 E= -2901.19654558856     Delta-E=       -0.000000001050 Rises=F Damp=F
 DIIS: error= 1.04D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.19654558856     IErMin=12 ErrMin= 1.04D-06
 ErrMax= 1.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-10 BMatP= 4.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.172D-03 0.267D-02-0.239D-02-0.249D-01-0.216D-01 0.579D-01
 Coeff-Com:  0.179D+00 0.184D-01-0.272D+00-0.147D+00 0.394D+00 0.815D+00
 Coeff:     -0.172D-03 0.267D-02-0.239D-02-0.249D-01-0.216D-01 0.579D-01
 Coeff:      0.179D+00 0.184D-01-0.272D+00-0.147D+00 0.394D+00 0.815D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.47D-08 MaxDP=6.57D-06 DE=-1.05D-09 OVMax= 1.61D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.85D-08    CP:  9.99D-01  1.08D+00  9.53D-01  1.03D+00  1.27D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.95D+00
                    CP:  1.31D+00  1.37D+00
 E= -2901.19654558904     Delta-E=       -0.000000000481 Rises=F Damp=F
 DIIS: error= 9.49D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.19654558904     IErMin=13 ErrMin= 9.49D-07
 ErrMax= 9.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 2.66D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-03 0.175D-02-0.188D-03-0.592D-02-0.165D-01-0.390D-01
 Coeff-Com:  0.588D-01 0.859D-01-0.186D-01-0.137D+00-0.305D+00 0.108D+00
 Coeff-Com:  0.127D+01
 Coeff:     -0.153D-03 0.175D-02-0.188D-03-0.592D-02-0.165D-01-0.390D-01
 Coeff:      0.588D-01 0.859D-01-0.186D-01-0.137D+00-0.305D+00 0.108D+00
 Coeff:      0.127D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.29D-08 MaxDP=7.33D-06 DE=-4.81D-10 OVMax= 1.93D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.39D-08    CP:  9.99D-01  1.08D+00  9.53D-01  1.04D+00  1.27D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
                    CP:  1.37D+00  1.98D+00  1.88D+00
 E= -2901.19654558957     Delta-E=       -0.000000000531 Rises=F Damp=F
 DIIS: error= 8.56D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.19654558957     IErMin=14 ErrMin= 8.56D-07
 ErrMax= 8.56D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 1.95D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-03-0.332D-02 0.334D-02 0.354D-01 0.268D-01-0.100D+00
 Coeff-Com: -0.266D+00 0.134D-01 0.413D+00 0.187D+00-0.759D+00-0.133D+01
 Coeff-Com:  0.488D+00 0.229D+01
 Coeff:      0.190D-03-0.332D-02 0.334D-02 0.354D-01 0.268D-01-0.100D+00
 Coeff:     -0.266D+00 0.134D-01 0.413D+00 0.187D+00-0.759D+00-0.133D+01
 Coeff:      0.488D+00 0.229D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.40D-07 MaxDP=1.97D-05 DE=-5.31D-10 OVMax= 5.27D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.74D-08    CP:  9.99D-01  1.08D+00  9.53D-01  1.04D+00  1.28D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.08D+00
                    CP:  1.51D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19654559070     Delta-E=       -0.000000001125 Rises=F Damp=F
 DIIS: error= 5.89D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.19654559070     IErMin=15 ErrMin= 5.89D-07
 ErrMax= 5.89D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-11 BMatP= 1.57D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.222D-03-0.300D-02 0.141D-02 0.183D-01 0.280D-01 0.863D-02
 Coeff-Com: -0.163D+00-0.867D-01 0.167D+00 0.223D+00 0.605D-01-0.682D+00
 Coeff-Com: -0.120D+01 0.968D+00 0.166D+01
 Coeff:      0.222D-03-0.300D-02 0.141D-02 0.183D-01 0.280D-01 0.863D-02
 Coeff:     -0.163D+00-0.867D-01 0.167D+00 0.223D+00 0.605D-01-0.682D+00
 Coeff:     -0.120D+01 0.968D+00 0.166D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.76D-07 MaxDP=2.49D-05 DE=-1.13D-09 OVMax= 6.67D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.91D-08    CP:  9.99D-01  1.08D+00  9.53D-01  1.04D+00  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.19D+00
                    CP:  1.69D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19654559156     Delta-E=       -0.000000000859 Rises=F Damp=F
 DIIS: error= 2.63D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.19654559156     IErMin=16 ErrMin= 2.63D-07
 ErrMax= 2.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-11 BMatP= 8.11D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.762D-05 0.378D-03-0.720D-03-0.718D-02-0.123D-02 0.363D-01
 Coeff-Com:  0.543D-01-0.361D-01-0.965D-01-0.859D-02 0.300D+00 0.275D+00
 Coeff-Com: -0.473D+00-0.565D+00 0.427D+00 0.109D+01
 Coeff:     -0.762D-05 0.378D-03-0.720D-03-0.718D-02-0.123D-02 0.363D-01
 Coeff:      0.543D-01-0.361D-01-0.965D-01-0.859D-02 0.300D+00 0.275D+00
 Coeff:     -0.473D+00-0.565D+00 0.427D+00 0.109D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=6.77D-08 MaxDP=9.74D-06 DE=-8.59D-10 OVMax= 2.59D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.35D-08    CP:  9.99D-01  1.08D+00  9.53D-01  1.04D+00  1.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.23D+00
                    CP:  1.76D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.62D+00
 E= -2901.19654559176     Delta-E=       -0.000000000206 Rises=F Damp=F
 DIIS: error= 1.35D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.19654559176     IErMin=17 ErrMin= 1.35D-07
 ErrMax= 1.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-12 BMatP= 2.16D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.570D-04 0.873D-03-0.648D-03-0.710D-02-0.715D-02 0.115D-01
 Coeff-Com:  0.606D-01 0.553D-02-0.755D-01-0.572D-01 0.104D+00 0.261D+00
 Coeff-Com:  0.927D-01-0.430D+00-0.225D+00 0.404D+00 0.863D+00
 Coeff:     -0.570D-04 0.873D-03-0.648D-03-0.710D-02-0.715D-02 0.115D-01
 Coeff:      0.606D-01 0.553D-02-0.755D-01-0.572D-01 0.104D+00 0.261D+00
 Coeff:      0.927D-01-0.430D+00-0.225D+00 0.404D+00 0.863D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.98D-08 MaxDP=2.74D-06 DE=-2.06D-10 OVMax= 7.12D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.24D-09    CP:  9.99D-01  1.08D+00  9.54D-01  1.04D+00  1.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.78D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.80D+00  1.26D+00
 E= -2901.19654559183     Delta-E=       -0.000000000066 Rises=F Damp=F
 DIIS: error= 1.25D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.19654559183     IErMin=18 ErrMin= 1.25D-07
 ErrMax= 1.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-12 BMatP= 9.62D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.167D-04-0.383D-03 0.435D-03 0.512D-02 0.208D-02-0.207D-01
 Coeff-Com: -0.396D-01 0.181D-01 0.631D-01 0.152D-01-0.169D+00-0.198D+00
 Coeff-Com:  0.203D+00 0.392D+00-0.163D+00-0.625D+00-0.227D+00 0.174D+01
 Coeff:      0.167D-04-0.383D-03 0.435D-03 0.512D-02 0.208D-02-0.207D-01
 Coeff:     -0.396D-01 0.181D-01 0.631D-01 0.152D-01-0.169D+00-0.198D+00
 Coeff:      0.203D+00 0.392D+00-0.163D+00-0.625D+00-0.227D+00 0.174D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.67D-08 MaxDP=2.05D-06 DE=-6.64D-11 OVMax= 5.04D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.42D-09    CP:  9.99D-01  1.08D+00  9.54D-01  1.04D+00  1.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.79D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.91D+00  1.46D+00  2.36D+00
 E= -2901.19654559182     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 1.14D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2901.19654559183     IErMin=19 ErrMin= 1.14D-07
 ErrMax= 1.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-12 BMatP= 5.57D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.267D-04-0.428D-03 0.361D-03 0.374D-02 0.360D-02-0.734D-02
 Coeff-Com: -0.306D-01-0.189D-02 0.408D-01 0.271D-01-0.630D-01-0.142D+00
 Coeff-Com: -0.199D-01 0.240D+00 0.828D-01-0.247D+00-0.438D+00 0.200D+00
 Coeff-Com:  0.135D+01
 Coeff:      0.267D-04-0.428D-03 0.361D-03 0.374D-02 0.360D-02-0.734D-02
 Coeff:     -0.306D-01-0.189D-02 0.408D-01 0.271D-01-0.630D-01-0.142D+00
 Coeff:     -0.199D-01 0.240D+00 0.828D-01-0.247D+00-0.438D+00 0.200D+00
 Coeff:      0.135D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.15D-08 MaxDP=1.30D-06 DE= 5.46D-12 OVMax= 3.79D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.83D-09    CP:  9.99D-01  1.08D+00  9.54D-01  1.04D+00  1.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.25D+00
                    CP:  1.80D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.98D+00  1.58D+00  3.00D+00  1.81D+00
 E= -2901.19654559188     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 9.81D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19654559188     IErMin=20 ErrMin= 9.81D-08
 ErrMax= 9.81D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-12 BMatP= 3.63D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.598D-05 0.192D-03-0.242D-03-0.306D-02-0.609D-03 0.151D-01
 Coeff-Com:  0.228D-01-0.149D-01-0.401D-01-0.425D-02 0.121D+00 0.121D+00
 Coeff-Com: -0.171D+00-0.249D+00 0.149D+00 0.448D+00 0.503D-01-0.135D+01
 Coeff-Com:  0.387D+00 0.152D+01
 Coeff:     -0.598D-05 0.192D-03-0.242D-03-0.306D-02-0.609D-03 0.151D-01
 Coeff:      0.228D-01-0.149D-01-0.401D-01-0.425D-02 0.121D+00 0.121D+00
 Coeff:     -0.171D+00-0.249D+00 0.149D+00 0.448D+00 0.503D-01-0.135D+01
 Coeff:      0.387D+00 0.152D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.28D-08 MaxDP=1.42D-06 DE=-5.55D-11 OVMax= 4.97D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.19654559187     Delta-E=        0.000000000010 Rises=F Damp=F
 DIIS: error= 7.30D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.19654559188     IErMin=20 ErrMin= 7.30D-08
 ErrMax= 7.30D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-12 BMatP= 2.59D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-03-0.304D-03-0.179D-02-0.162D-02 0.568D-02 0.142D-01
 Coeff-Com:  0.272D-02-0.245D-01-0.147D-01 0.357D-01 0.897D-01 0.222D-01
 Coeff-Com: -0.148D+00-0.770D-01 0.148D+00 0.374D+00 0.524D-01-0.132D+01
 Coeff-Com: -0.300D+00 0.214D+01
 Coeff:      0.135D-03-0.304D-03-0.179D-02-0.162D-02 0.568D-02 0.142D-01
 Coeff:      0.272D-02-0.245D-01-0.147D-01 0.357D-01 0.897D-01 0.222D-01
 Coeff:     -0.148D+00-0.770D-01 0.148D+00 0.374D+00 0.524D-01-0.132D+01
 Coeff:     -0.300D+00 0.214D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.66D-08 MaxDP=1.86D-06 DE= 1.00D-11 OVMax= 6.80D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.65D-08    CP:  1.00D+00
 E= -2901.19654559190     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 3.85D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19654559190     IErMin=20 ErrMin= 3.85D-08
 ErrMax= 3.85D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-13 BMatP= 1.52D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.164D-04 0.663D-03-0.803D-03-0.706D-02-0.346D-02 0.987D-02
 Coeff-Com:  0.116D-01-0.763D-02-0.552D-01-0.316D-01 0.121D+00 0.808D-01
 Coeff-Com: -0.131D+00-0.213D+00 0.132D+00 0.871D+00-0.797D+00-0.111D+01
 Coeff-Com:  0.887D+00 0.125D+01
 Coeff:     -0.164D-04 0.663D-03-0.803D-03-0.706D-02-0.346D-02 0.987D-02
 Coeff:      0.116D-01-0.763D-02-0.552D-01-0.316D-01 0.121D+00 0.808D-01
 Coeff:     -0.131D+00-0.213D+00 0.132D+00 0.871D+00-0.797D+00-0.111D+01
 Coeff:      0.887D+00 0.125D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.24D-08 MaxDP=1.41D-06 DE=-2.55D-11 OVMax= 5.15D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.71D-09    CP:  1.00D+00  1.73D+00
 E= -2901.19654559193     Delta-E=       -0.000000000033 Rises=F Damp=F
 DIIS: error= 1.17D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19654559193     IErMin=20 ErrMin= 1.17D-08
 ErrMax= 1.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-14 BMatP= 5.93D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.237D-05-0.483D-04-0.115D-02-0.648D-04-0.542D-04 0.344D-02
 Coeff-Com: -0.652D-03-0.988D-02-0.164D-01 0.158D-01 0.318D-01-0.103D-01
 Coeff-Com: -0.590D-01-0.492D-01 0.156D+00 0.120D+00-0.176D+00-0.312D+00
 Coeff-Com:  0.289D+00 0.102D+01
 Coeff:     -0.237D-05-0.483D-04-0.115D-02-0.648D-04-0.542D-04 0.344D-02
 Coeff:     -0.652D-03-0.988D-02-0.164D-01 0.158D-01 0.318D-01-0.103D-01
 Coeff:     -0.590D-01-0.492D-01 0.156D+00 0.120D+00-0.176D+00-0.312D+00
 Coeff:      0.289D+00 0.102D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.93D-09 MaxDP=4.67D-07 DE=-3.27D-11 OVMax= 1.54D-06

 Error on total polarization charges =  0.01203
 SCF Done:  E(UBHandHLYP) =  -2901.19654559     A.U. after   23 cycles
            NFock= 23  Conv=0.39D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.896920185562D+03 PE=-1.081945521104D+04 EE= 3.038310787589D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar 23 23:32:37 2021, MaxMem=   805306368 cpu:      6581.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 Leave Link  701 at Tue Mar 23 23:32:45 2021, MaxMem=   805306368 cpu:        33.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar 23 23:32:45 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar 23 23:35:06 2021, MaxMem=   805306368 cpu:       564.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.62671214D+00-7.41333289D+00-3.21430805D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000011696    0.000002467    0.000011064
      2        6          -0.000004280    0.000040562    0.000025542
      3        1          -0.000003090    0.000021994   -0.000002663
      4        1           0.000024233    0.000013424   -0.000009501
      5        1           0.000005069    0.000015641   -0.000000570
      6        1          -0.000000915    0.000049041   -0.000043922
      7        6           0.000055821   -0.000032849    0.000032857
      8        6           0.000013980   -0.000003200   -0.000018235
      9        1          -0.000011111   -0.000026175    0.000011790
     10        1           0.000000639   -0.000013745   -0.000000172
     11        1           0.000023277    0.000005385   -0.000002345
     12        1          -0.000008064    0.000008858   -0.000032914
     13       29           0.000009916   -0.000023812   -0.000008575
     14       17          -0.000018030    0.000000305   -0.000024817
     15        8          -0.000000731   -0.000009665   -0.000023502
     16        8           0.000005997    0.000016734    0.000022198
     17        1          -0.000012518    0.000003387   -0.000005336
     18        1          -0.000007122   -0.000060183   -0.000007643
     19        1          -0.000001777   -0.000051843    0.000016614
     20        1          -0.000031241    0.000071563   -0.000002907
     21        7           0.000021116   -0.000017641   -0.000001423
     22        6          -0.000005503   -0.000010506   -0.000066216
     23        8           0.000034195    0.000020855    0.000047160
     24        8          -0.000029550   -0.000060831   -0.000020819
     25        1          -0.000032377    0.000036737    0.000012973
     26        1          -0.000008685    0.000042427   -0.000005101
     27        1          -0.000039634    0.000033974    0.000069071
     28        1           0.000029655    0.000007956   -0.000021894
     29        6           0.000053003   -0.000028976    0.000000645
     30        7          -0.000026087   -0.000048925   -0.000008056
     31        8          -0.000052979   -0.000003970    0.000013257
     32        8          -0.000001816    0.000021460    0.000005056
     33        1           0.000022519    0.000019356    0.000013576
     34        1          -0.000013066   -0.000029292    0.000005314
     35        1          -0.000002539   -0.000010515    0.000019494
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000071563 RMS     0.000026518
 Leave Link  716 at Tue Mar 23 23:35:06 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000136998 RMS     0.000027559
 Search for a local minimum.
 Step number  15 out of a maximum of  210
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .27559D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8   10   11
                                                     12   13   14   15
 DE=  1.79D-07 DEPred=-1.98D-06 R=-9.05D-02
 Trust test=-9.05D-02 RLast= 7.43D-02 DXMaxT set to 1.00D-01
 ITU= -1  1  1  1  0  0 -1  0  0  0  1  1  0  0  0
     Eigenvalues ---    0.00032   0.00068   0.00075   0.00109   0.00155
     Eigenvalues ---    0.00196   0.00222   0.00231   0.00328   0.00379
     Eigenvalues ---    0.00451   0.00500   0.00889   0.01081   0.01191
     Eigenvalues ---    0.01280   0.01321   0.01489   0.01524   0.02082
     Eigenvalues ---    0.02216   0.02306   0.02399   0.02825   0.03027
     Eigenvalues ---    0.03108   0.03236   0.03422   0.03864   0.03995
     Eigenvalues ---    0.04284   0.04447   0.04601   0.04685   0.04737
     Eigenvalues ---    0.04791   0.04851   0.04910   0.05114   0.05276
     Eigenvalues ---    0.05432   0.05653   0.05791   0.06091   0.06433
     Eigenvalues ---    0.07386   0.07828   0.09282   0.09337   0.09807
     Eigenvalues ---    0.10642   0.12278   0.13057   0.13259   0.13730
     Eigenvalues ---    0.13791   0.15154   0.15687   0.16283   0.17054
     Eigenvalues ---    0.17419   0.17947   0.18292   0.18922   0.20368
     Eigenvalues ---    0.21483   0.22367   0.24264   0.25470   0.29776
     Eigenvalues ---    0.30586   0.31940   0.32687   0.33722   0.35343
     Eigenvalues ---    0.35407   0.35628   0.35823   0.36012   0.36144
     Eigenvalues ---    0.36538   0.36765   0.38392   0.41381   0.45384
     Eigenvalues ---    0.46346   0.46597   0.47823   0.48112   0.50894
     Eigenvalues ---    0.55525   0.55772   0.57056   0.57227   0.57597
     Eigenvalues ---    0.57947   0.71402   0.81748   0.98827
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    15   14   13   12   11
 RFO step:  Lambda=-3.89491834D-07.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  6.15D-05 SmlDif=  1.00D-05
 RMS Error=  0.1221903173D-03 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.56202    0.75501   -0.20084   -0.15195    0.03577
 Iteration  1 RMS(Cart)=  0.00439837 RMS(Int)=  0.00000690
 Iteration  2 RMS(Cart)=  0.00001249 RMS(Int)=  0.00000218
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000218
 ITry= 1 IFail=0 DXMaxC= 2.32D-02 DCOld= 1.00D+10 DXMaxT= 1.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87495   0.00003   0.00009   0.00000   0.00009   2.87503
    R2        2.04627  -0.00001   0.00001  -0.00003  -0.00002   2.04626
    R3        2.04609   0.00001   0.00003  -0.00003   0.00000   2.04608
    R4        2.04863   0.00000   0.00004  -0.00005  -0.00001   2.04862
    R5        2.05049  -0.00005  -0.00013   0.00010  -0.00003   2.05046
    R6        2.81524  -0.00002  -0.00009  -0.00006  -0.00014   2.81509
    R7        2.86462  -0.00008  -0.00018  -0.00004  -0.00022   2.86441
    R8        2.87688  -0.00006  -0.00007  -0.00009  -0.00016   2.87672
    R9        2.05001  -0.00001  -0.00002  -0.00001  -0.00004   2.04998
   R10        2.04685   0.00000   0.00000   0.00002   0.00002   2.04687
   R11        2.05044  -0.00003  -0.00005  -0.00003  -0.00008   2.05036
   R12        2.05508  -0.00003  -0.00006  -0.00002  -0.00008   2.05500
   R13        2.86303  -0.00003   0.00004  -0.00005  -0.00001   2.86302
   R14        2.77391  -0.00006  -0.00009  -0.00006  -0.00015   2.77377
   R15        4.27770   0.00000  -0.00015   0.00026   0.00011   4.27781
   R16        4.39051   0.00000  -0.00046   0.00141   0.00095   4.39145
   R17        4.35916  -0.00002  -0.00021  -0.00058  -0.00079   4.35838
   R18        3.92728  -0.00003   0.00073  -0.00159  -0.00086   3.92642
   R19        3.85660  -0.00001   0.00022  -0.00069  -0.00047   3.85613
   R20        3.90694  -0.00002  -0.00050   0.00130   0.00080   3.90774
   R21        1.80327  -0.00004  -0.00005  -0.00002  -0.00006   1.80320
   R22        1.80293  -0.00005  -0.00007   0.00000  -0.00007   1.80285
   R23        1.80326   0.00001   0.00000   0.00000   0.00001   1.80327
   R24        1.80280   0.00004   0.00002   0.00003   0.00005   1.80284
   R25        1.91739  -0.00004  -0.00010  -0.00001  -0.00011   1.91728
   R26        1.91846  -0.00006  -0.00016   0.00001  -0.00015   1.91831
   R27        1.93564  -0.00003  -0.00001  -0.00001  -0.00002   1.93562
   R28        2.27496  -0.00008   0.00004   0.00002   0.00006   2.27503
   R29        2.45405  -0.00006  -0.00010  -0.00006  -0.00016   2.45390
   R30        1.81071  -0.00002   0.00000  -0.00002  -0.00002   1.81069
   R31        2.30303  -0.00008   0.00000  -0.00006  -0.00006   2.30298
   R32        2.44668  -0.00005  -0.00005   0.00001  -0.00004   2.44663
   R33        1.90421  -0.00001  -0.00002   0.00002   0.00000   1.90422
   R34        1.90956  -0.00002  -0.00005   0.00002  -0.00003   1.90953
   R35        1.80960  -0.00002  -0.00003   0.00000  -0.00003   1.80957
    A1        1.91643  -0.00002   0.00002  -0.00013  -0.00012   1.91631
    A2        1.92713   0.00004  -0.00013   0.00022   0.00008   1.92721
    A3        1.94209   0.00000   0.00003  -0.00008  -0.00005   1.94204
    A4        1.87534  -0.00001   0.00002   0.00017   0.00019   1.87553
    A5        1.90605   0.00000   0.00002  -0.00015  -0.00013   1.90593
    A6        1.89540  -0.00001   0.00005  -0.00003   0.00003   1.89542
    A7        1.92982  -0.00003   0.00002   0.00008   0.00009   1.92991
    A8        1.93079   0.00003   0.00001  -0.00015  -0.00014   1.93065
    A9        1.97909   0.00006  -0.00025  -0.00019  -0.00045   1.97864
   A10        1.86027   0.00002  -0.00010   0.00017   0.00008   1.86035
   A11        1.88506   0.00001   0.00042   0.00014   0.00055   1.88561
   A12        1.87391  -0.00010  -0.00008  -0.00001  -0.00009   1.87381
   A13        1.94446   0.00003  -0.00005   0.00027   0.00022   1.94468
   A14        1.89758  -0.00001   0.00003  -0.00003   0.00000   1.89758
   A15        1.95723  -0.00002   0.00001  -0.00009  -0.00008   1.95715
   A16        1.89790  -0.00001  -0.00004  -0.00002  -0.00006   1.89784
   A17        1.89985   0.00000  -0.00005   0.00000  -0.00005   1.89981
   A18        1.86429   0.00001   0.00010  -0.00015  -0.00005   1.86424
   A19        1.91152   0.00000   0.00006  -0.00006   0.00001   1.91153
   A20        1.99467  -0.00002  -0.00005   0.00017   0.00012   1.99479
   A21        1.97819   0.00001  -0.00009   0.00024   0.00015   1.97834
   A22        1.82010   0.00001  -0.00008   0.00003  -0.00005   1.82005
   A23        1.87511  -0.00002   0.00013  -0.00042  -0.00029   1.87482
   A24        1.87423   0.00002   0.00003  -0.00001   0.00002   1.87425
   A25        1.63909   0.00001   0.00021   0.00084   0.00105   1.64015
   A26        1.64888   0.00000   0.00004  -0.00001   0.00003   1.64891
   A27        1.74058   0.00001  -0.00009   0.00000  -0.00009   1.74049
   A28        1.72343   0.00001  -0.00018   0.00013  -0.00004   1.72339
   A29        1.58369   0.00003  -0.00017   0.00150   0.00133   1.58502
   A30        1.56776  -0.00003  -0.00085  -0.00170  -0.00254   1.56522
   A31        1.47818  -0.00002   0.00017  -0.00162  -0.00145   1.47673
   A32        1.54597  -0.00002   0.00078   0.00027   0.00105   1.54701
   A33        1.53879   0.00001   0.00019  -0.00037  -0.00017   1.53862
   A34        1.51667   0.00000  -0.00044   0.00071   0.00027   1.51694
   A35        2.81758  -0.00002   0.00037  -0.00014   0.00022   2.81780
   A36        1.43638  -0.00002   0.00014   0.00009   0.00023   1.43661
   A37        1.38367   0.00000   0.00008  -0.00019  -0.00011   1.38356
   A38        1.98184   0.00003   0.00068   0.00001   0.00068   1.98252
   A39        2.26102   0.00003   0.00188  -0.00084   0.00104   2.26206
   A40        1.85836  -0.00006   0.00014  -0.00059  -0.00047   1.85789
   A41        2.00175   0.00000   0.00081   0.00021   0.00101   2.00276
   A42        2.16683  -0.00001   0.00078   0.00090   0.00168   2.16851
   A43        1.85724   0.00001   0.00004   0.00006   0.00010   1.85733
   A44        1.92834   0.00003   0.00010  -0.00011  -0.00001   1.92832
   A45        1.94401  -0.00001  -0.00014  -0.00007  -0.00021   1.94380
   A46        1.96643   0.00000   0.00011   0.00003   0.00014   1.96657
   A47        1.87416   0.00001   0.00003   0.00005   0.00007   1.87423
   A48        1.88688  -0.00001   0.00006   0.00012   0.00018   1.88706
   A49        1.86001  -0.00002  -0.00016  -0.00001  -0.00017   1.85984
   A50        2.10508  -0.00014   0.00014  -0.00002   0.00012   2.10519
   A51        2.06956   0.00008  -0.00029   0.00022  -0.00007   2.06949
   A52        2.10855   0.00006   0.00015  -0.00019  -0.00004   2.10851
   A53        2.60749   0.00004   0.00031  -0.00030   0.00000   2.60749
   A54        1.99945   0.00003  -0.00025   0.00035   0.00010   1.99955
   A55        2.10991   0.00001  -0.00003  -0.00004  -0.00007   2.10984
   A56        2.10025  -0.00003   0.00014  -0.00016  -0.00001   2.10023
   A57        2.07230   0.00003  -0.00011   0.00019   0.00008   2.07239
   A58        1.95825  -0.00002  -0.00001  -0.00050  -0.00051   1.95774
   A59        1.92488  -0.00001   0.00002  -0.00017  -0.00015   1.92473
   A60        1.92767   0.00001  -0.00007   0.00031   0.00024   1.92791
   A61        1.94568   0.00002  -0.00031   0.00031   0.00001   1.94568
   A62        1.83939   0.00000   0.00030   0.00014   0.00044   1.83984
   A63        1.86395   0.00000   0.00007  -0.00005   0.00003   1.86397
   A64        2.00838  -0.00001   0.00016  -0.00073  -0.00057   2.00781
   A65        1.97978  -0.00004   0.00004  -0.00014  -0.00010   1.97968
   A66        3.11727   0.00000   0.00038  -0.00077  -0.00039   3.11688
   A67        3.28797   0.00001   0.00025   0.00084   0.00109   3.28906
   A68        3.10672   0.00001  -0.00007  -0.00003  -0.00010   3.10662
   A69        3.15458   0.00002   0.00065   0.00195   0.00259   3.15718
    D1        1.03404   0.00000   0.00045   0.00191   0.00236   1.03640
    D2       -1.02268  -0.00002   0.00055   0.00174   0.00230  -1.02038
    D3       -3.12904   0.00004   0.00082   0.00201   0.00283  -3.12621
    D4       -1.03069   0.00000   0.00050   0.00165   0.00215  -1.02854
    D5       -3.08741  -0.00002   0.00060   0.00148   0.00208  -3.08533
    D6        1.08941   0.00004   0.00088   0.00174   0.00262   1.09202
    D7       -3.13680  -0.00001   0.00050   0.00159   0.00209  -3.13471
    D8        1.08966  -0.00003   0.00061   0.00142   0.00203   1.09169
    D9       -1.01671   0.00003   0.00088   0.00168   0.00256  -1.01414
   D10        1.18088  -0.00002  -0.00100  -0.00028  -0.00128   1.17960
   D11       -0.90059  -0.00004  -0.00100  -0.00023  -0.00123  -0.90182
   D12       -2.98976   0.00000  -0.00077  -0.00018  -0.00095  -2.99071
   D13       -0.91794  -0.00001  -0.00096  -0.00039  -0.00135  -0.91930
   D14       -2.99941  -0.00004  -0.00097  -0.00034  -0.00130  -3.00071
   D15        1.19461   0.00000  -0.00074  -0.00029  -0.00103   1.19358
   D16       -2.93444   0.00002  -0.00136  -0.00063  -0.00198  -2.93642
   D17        1.26728  -0.00001  -0.00136  -0.00057  -0.00193   1.26534
   D18       -0.82189   0.00003  -0.00113  -0.00053  -0.00166  -0.82355
   D19        2.06009   0.00000  -0.00233  -0.00098  -0.00331   2.05678
   D20       -1.08239  -0.00002  -0.00210  -0.00106  -0.00316  -1.08555
   D21       -2.07811   0.00001  -0.00218  -0.00091  -0.00309  -2.08120
   D22        1.06259  -0.00001  -0.00194  -0.00099  -0.00294   1.05966
   D23       -0.07812  -0.00001  -0.00213  -0.00065  -0.00278  -0.08089
   D24        3.06259  -0.00003  -0.00189  -0.00073  -0.00262   3.05996
   D25       -3.07158   0.00000  -0.00073   0.00091   0.00017  -3.07140
   D26       -1.03718  -0.00001  -0.00082   0.00101   0.00019  -1.03699
   D27        1.11807   0.00001  -0.00089   0.00133   0.00044   1.11852
   D28        1.12034   0.00000  -0.00067   0.00078   0.00011   1.12045
   D29       -3.12845  -0.00001  -0.00075   0.00088   0.00013  -3.12832
   D30       -0.97320   0.00001  -0.00082   0.00120   0.00038  -0.97282
   D31       -0.93714   0.00000  -0.00082   0.00104   0.00022  -0.93692
   D32        1.09726  -0.00001  -0.00090   0.00114   0.00024   1.09750
   D33       -3.03067   0.00001  -0.00097   0.00146   0.00049  -3.03018
   D34        2.45969   0.00002   0.00007   0.00057   0.00063   2.46032
   D35       -0.72334   0.00001   0.00000   0.00057   0.00057  -0.72277
   D36       -1.73695   0.00001   0.00007   0.00060   0.00067  -1.73628
   D37        1.36321   0.00000   0.00000   0.00061   0.00061   1.36382
   D38        0.24942   0.00000   0.00020   0.00014   0.00034   0.24975
   D39       -2.93361  -0.00001   0.00013   0.00014   0.00028  -2.93333
   D40       -2.63007   0.00000   0.00052  -0.00319  -0.00267  -2.63274
   D41        1.47278   0.00000   0.00091  -0.00310  -0.00219   1.47060
   D42       -0.58348   0.00000   0.00085  -0.00312  -0.00227  -0.58576
   D43        1.53896   0.00001   0.00040  -0.00297  -0.00256   1.53639
   D44       -0.64138   0.00001   0.00079  -0.00288  -0.00209  -0.64346
   D45       -2.69764   0.00001   0.00073  -0.00290  -0.00217  -2.69981
   D46       -0.41012   0.00000   0.00042  -0.00280  -0.00239  -0.41251
   D47       -2.59045   0.00000   0.00081  -0.00271  -0.00191  -2.59236
   D48        1.63647   0.00000   0.00074  -0.00274  -0.00199   1.63448
   D49       -0.06615   0.00000  -0.00035   0.00540   0.00504  -0.06111
   D50       -2.50200   0.00000  -0.00489   0.00799   0.00310  -2.49890
   D51        1.67574   0.00001  -0.00045   0.00553   0.00507   1.68081
   D52       -0.76011   0.00002  -0.00499   0.00812   0.00313  -0.75698
   D53       -1.78973  -0.00001  -0.00012   0.00538   0.00526  -1.78447
   D54        2.05761  -0.00001  -0.00466   0.00797   0.00331   2.06092
   D55        3.11032  -0.00001  -0.00029   0.00543   0.00514   3.11546
   D56        0.67447  -0.00001  -0.00482   0.00802   0.00320   0.67767
   D57        0.19815   0.00000   0.00078   0.00681   0.00759   0.20574
   D58        2.54845   0.00001   0.00319   0.00934   0.01254   2.56099
   D59       -2.27572  -0.00001  -0.00407   0.00766   0.00359  -2.27214
   D60        0.07458   0.00000  -0.00166   0.01019   0.00853   0.08311
   D61        0.25720   0.00000   0.00109   0.00113   0.00222   0.25942
   D62        2.58623   0.00001   0.00328   0.00267   0.00594   2.59217
   D63       -1.48199  -0.00001   0.00112   0.00112   0.00224  -1.47975
   D64        0.84704  -0.00001   0.00331   0.00265   0.00596   0.85300
   D65        1.97864   0.00001   0.00093   0.00124   0.00217   1.98081
   D66       -1.97551   0.00001   0.00311   0.00277   0.00589  -1.96963
   D67       -2.91948   0.00001   0.00101   0.00105   0.00206  -2.91742
   D68       -0.59045   0.00001   0.00320   0.00258   0.00578  -0.58467
   D69        1.77279   0.00004   0.00519   0.00106   0.00625   1.77904
   D70        0.13047   0.00002   0.00501  -0.00005   0.00496   0.13543
   D71       -2.86462   0.00004   0.00537   0.00110   0.00647  -2.85816
   D72       -1.46920   0.00003   0.00813   0.00083   0.00896  -1.46024
   D73       -1.34510   0.00004   0.00481   0.00178   0.00659  -1.33851
   D74       -2.76549   0.00000  -0.00097   0.00385   0.00288  -2.76261
   D75       -0.59667  -0.00001  -0.00118   0.00348   0.00230  -0.59436
   D76        1.41906   0.00000  -0.00107   0.00366   0.00259   1.42165
   D77       -1.12606   0.00001  -0.00089   0.00444   0.00355  -1.12251
   D78        1.04276   0.00000  -0.00110   0.00408   0.00298   1.04574
   D79        3.05849   0.00001  -0.00099   0.00425   0.00326   3.06175
   D80        1.87279   0.00000  -0.00104   0.00391   0.00287   1.87566
   D81       -2.24157  -0.00001  -0.00125   0.00355   0.00230  -2.23927
   D82       -0.22584   0.00000  -0.00115   0.00373   0.00258  -0.22326
   D83        0.47621   0.00002  -0.00389   0.00408   0.00018   0.47639
   D84        2.64504   0.00001  -0.00410   0.00371  -0.00039   2.64464
   D85       -1.62242   0.00001  -0.00400   0.00389  -0.00011  -1.62253
   D86        0.35104   0.00000  -0.00055   0.00311   0.00256   0.35361
   D87        2.51987  -0.00001  -0.00076   0.00275   0.00199   2.52186
   D88       -1.74759   0.00000  -0.00066   0.00293   0.00227  -1.74532
   D89        1.36386  -0.00003  -0.00023  -0.00458  -0.00481   1.35905
   D90       -1.76987  -0.00001   0.00040  -0.00267  -0.00228  -1.77214
   D91        2.96028   0.00000  -0.00045  -0.00285  -0.00328   2.95700
   D92       -0.22143  -0.00001   0.00067  -0.00317  -0.00250  -0.22392
   D93        1.82760   0.00002  -0.00236   0.00020  -0.00216   1.82544
   D94       -1.31308   0.00004  -0.00260   0.00029  -0.00232  -1.31540
   D95       -0.01001  -0.00001  -0.00010  -0.00006  -0.00016  -0.01017
   D96        3.13069  -0.00003   0.00014  -0.00014   0.00000   3.13068
   D97        0.03999   0.00001  -0.00065   0.00251   0.00186   0.04185
   D98       -3.06082   0.00002  -0.00059   0.00252   0.00192  -3.05890
   D99        0.04560   0.00000  -0.00016   0.00019   0.00003   0.04564
   D100      -3.13654  -0.00001  -0.00022   0.00019  -0.00003  -3.13657
         Item               Value     Threshold  Converged?
 Maximum Force            0.000137     0.000450     YES
 RMS     Force            0.000028     0.000300     YES
 Maximum Displacement     0.023165     0.001800     NO 
 RMS     Displacement     0.004401     0.001200     NO 
 Predicted change in Energy=-1.380228D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar 23 23:35:06 2021, MaxMem=   805306368 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.550377   -1.358472   -0.401161
      2          6           0        3.168659   -1.300111    0.232965
      3          1           0        4.892481   -2.385064   -0.441123
      4          1           0        5.263030   -0.801493    0.194008
      5          1           0        4.540601   -0.946618   -1.403915
      6          1           0        3.192759   -1.708453    1.237965
      7          6           0       -4.164775   -1.303874   -0.158893
      8          6           0       -2.858950   -0.750370    0.394130
      9          1           0       -4.081102   -1.535371   -1.215398
     10          1           0       -4.941427   -0.560659   -0.025975
     11          1           0       -4.488289   -2.194004    0.370490
     12          1           0       -2.954675   -0.596387    1.466368
     13         29           0       -0.449170    0.793534   -0.228992
     14         17           0       -0.393416    3.051042   -0.387029
     15          8           0       -0.430847    0.794283    2.094794
     16          8           0       -0.511524    0.454956   -2.509507
     17          1           0       -0.281242    1.218688   -3.033220
     18          1           0       -0.129673   -0.299733   -2.950862
     19          1           0       -0.352426    1.665620    2.475773
     20          1           0       -0.000512    0.195173    2.699814
     21          7           0        2.201432   -2.128708   -0.539727
     22          6           0        2.601343    0.103381    0.310084
     23          8           0        1.588169    0.388183   -0.274485
     24          8           0        3.231063    0.989659    1.020144
     25          1           0        4.020989    0.664383    1.454092
     26          1           0        2.432969   -3.113162   -0.458402
     27          1           0        2.218989   -1.893539   -1.527079
     28          1           0        1.234469   -2.001943   -0.226560
     29          6           0       -1.676403   -1.687194    0.255207
     30          7           0       -2.473042    0.534421   -0.201573
     31          8           0       -0.571520   -1.261421   -0.033132
     32          8           0       -1.814621   -2.953489    0.486829
     33          1           0       -2.713174   -3.205395    0.701555
     34          1           0       -2.935723    1.292858    0.273918
     35          1           0       -2.762326    0.576378   -1.168848
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.521403   0.000000
     3  H    1.082832   2.145479   0.000000
     4  H    1.082740   2.153260   1.745966   0.000000
     5  H    1.084082   2.164846   1.766329   1.759637   0.000000
     6  H    2.156930   1.085057   2.483182   2.489667   3.062123
     7  C    8.718689   7.343897   9.125926   9.447774   8.801209
     8  C    7.476657   6.054772   7.965837   8.124606   7.617404
     9  H    8.671603   7.396765   9.046915   9.478280   8.643838
    10  H    9.532660   8.147842  10.010322  10.209668   9.589397
    11  H    9.109942   7.710176   9.417753   9.851825   9.285760
    12  H    7.771373   6.285836   8.271382   8.318152   8.033701
    13  Cu   5.445754   4.205405   6.219463   5.945777   5.413537
    14  Cl   6.624583   5.657323   7.582539   6.868407   6.431164
    15  O    5.973001   4.561725   6.699026   6.211258   6.323527
    16  O    5.775507   4.913773   6.445712   6.498702   5.358238
    17  H    6.075692   5.377186   6.817141   6.725703   5.531127
    18  H    5.433670   4.692175   5.989110   6.262844   4.962154
    19  H    6.438894   5.120916   7.240537   6.544191   6.768861
    20  H    5.721927   4.285424   6.361171   5.914160   6.226234
    21  N    2.475885   1.489683   2.705030   3.416614   2.759687
    22  C    2.538034   1.515778   3.464966   2.813689   2.793029
    23  O    3.441152   2.367655   4.317076   3.890940   3.431350
    24  O    3.045393   2.422105   4.035390   2.831893   3.367510
    25  H    2.795382   2.465127   3.694654   2.297666   3.321675
    26  H    2.750569   2.075184   2.565078   3.711967   3.167021
    27  H    2.643739   2.086094   2.927193   3.663453   2.510321
    28  H    3.382275   2.108275   3.684274   4.224602   3.664749
    29  C    6.269901   4.860550   6.642449   6.995994   6.477058
    30  N    7.276764   5.948371   7.926646   7.860532   7.268445
    31  O    5.136019   3.749833   5.593241   5.857056   5.302069
    32  O    6.621616   5.256537   6.794808   7.403375   6.927574
    33  H    7.575373   6.200456   7.734640   8.346028   7.883675
    34  H    7.970382   6.632394   8.678663   8.462402   7.982845
    35  H    7.603198   6.376745   8.239891   8.256043   7.463747
                    6          7          8          9         10
     6  H    0.000000
     7  C    7.499880   0.000000
     8  C    6.184914   1.522294   0.000000
     9  H    7.678411   1.084801   2.168054   0.000000
    10  H    8.311435   1.083155   2.132882   1.762087   0.000000
    11  H    7.745113   1.085006   2.177012   1.764834   1.740785
    12  H    6.251384   2.146242   1.087460   3.056533   2.485064
    13  Cu   4.655700   4.267289   2.928987   4.425802   4.696321
    14  Cl   6.176896   5.765456   4.597804   5.943097   5.818861
    15  O    4.486464   4.839792   3.342738   5.450597   5.165158
    16  O    5.696103   4.686695   3.923561   4.286957   5.179135
    17  H    6.235372   5.450404   4.718951   5.032718   5.824682
    18  H    5.528952   5.008536   4.340622   4.489145   5.637023
    19  H    5.048254   5.503942   4.056219   6.146065   5.681020
    20  H    3.994718   5.268817   3.792216   5.913956   5.693316
    21  N    2.078349   6.430706   5.327229   6.346558   7.330972
    22  C    2.119782   6.926807   5.527274   7.047529   7.579397
    23  O    3.042712   5.997732   4.638989   6.060198   6.602854
    24  O    2.707161   7.832550   6.364578   8.052402   8.383760
    25  H    2.522503   8.572193   7.103422   8.809595   9.166036
    26  H    2.329840   6.847879   5.857816   6.745041   7.815624
    27  H    2.937338   6.555309   5.548274   6.317956   7.436493
    28  H    2.462898   5.444604   4.325248   5.426857   6.345016
    29  C    4.967394   2.551551   1.515044   2.822819   3.465332
    30  N    6.261314   2.498621   1.467813   2.810290   2.706096
    31  O    3.998165   3.595706   2.382449   3.713484   4.425743
    32  O    5.214228   2.943028   2.439867   3.169475   3.970582
    33  H    6.116259   2.542302   2.478489   2.887025   3.533983
    34  H    6.891702   2.905325   2.048202   3.395414   2.747418
    35  H    6.817348   2.553864   2.052438   2.490144   2.710626
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.470891   0.000000
    13  Cu   5.059569   3.329216   0.000000
    14  Cl   6.697188   4.826890   2.263720   0.000000
    15  O    5.325966   2.949337   2.323858   3.354669   0.000000
    16  O    5.579070   4.783502   2.306355   3.355373   4.617492
    17  H    6.397730   5.539679   2.841242   3.220627   5.147721
    18  H    5.798032   5.251720   2.950574   4.227351   5.171675
    19  H    6.036082   3.592670   2.843527   3.180677   0.954214
    20  H    5.592321   3.297732   3.022786   4.223620   0.954029
    21  N    6.751675   5.740894   3.957492   5.795375   4.734287
    22  C    7.452819   5.718042   3.173727   4.259490   3.585626
    23  O    6.633779   4.963606   2.077770   3.321169   3.139240
    24  O    8.375330   6.401407   3.891390   4.400714   3.821338
    25  H    9.041702   7.088694   4.778260   5.345357   4.499580
    26  H    7.031054   6.250249   4.860208   6.781664   5.476165
    27  H    6.977007   6.116382   4.003056   5.707298   5.231059
    28  H    5.757023   4.731862   3.263332   5.311160   3.997604
    29  C    2.859519   2.071413   2.809726   4.950697   3.330648
    30  N    3.439880   2.071889   2.040576   3.269957   3.084054
    31  O    4.046443   2.893129   2.067889   4.330623   2.962055
    32  O    2.781880   2.795559   4.051794   6.232001   4.306527
    33  H    2.069674   2.729503   4.688610   6.760865   4.811191
    34  H    3.818114   2.234177   2.585574   3.160915   3.136650
    35  H    3.608812   2.890803   2.506228   3.513821   4.016794
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954250   0.000000
    18  H    0.954023   1.528188   0.000000
    19  H    5.132645   5.527552   5.775864   0.000000
    20  H    5.240768   5.830444   5.673778   1.528481   0.000000
    21  N    4.232669   4.856567   3.820049   5.478354   4.554515
    22  C    4.214693   4.553119   4.272554   3.981903   3.533962
    23  O    3.067326   3.434393   3.253798   3.600233   3.377517
    24  O    5.172166   5.368287   5.359661   3.926470   3.727677
    25  H    6.024753   6.241188   6.128714   4.601419   4.236089
    26  H    5.060488   5.723771   4.549162   6.261355   5.180854
    27  H    3.733134   4.266799   3.175466   5.941600   5.211096
    28  H    3.781097   4.532901   3.490018   4.824092   3.862145
    29  C    3.686379   4.604821   3.820510   4.233815   3.511128
    30  N    3.029922   3.645605   3.707530   3.597890   3.827080
    31  O    3.013633   3.903297   3.103743   3.861369   3.149080
    32  O    4.721608   5.670014   4.658239   5.237374   4.254687
    33  H    5.343814   6.279757   5.334557   5.696295   4.787008
    34  H    3.785007   4.241337   4.561740   3.414754   3.962998
    35  H    2.622636   3.169262   3.297576   4.503036   4.768593
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.421638   0.000000
    23  O    2.604071   1.203892   0.000000
    24  O    3.635596   1.298546   2.176451   0.000000
    25  H    3.884258   1.907583   2.997145   0.958175   0.000000
    26  H    1.014580   3.311355   3.606512   4.433531   4.522089
    27  H    1.015124   2.740265   2.678279   3.978124   4.321753
    28  H    1.024285   2.566850   2.416631   3.806618   4.206968
    29  C    3.983021   4.637702   3.904509   5.642153   6.279133
    30  N    5.390483   5.118298   4.064497   5.851209   6.703026
    31  O    2.949252   3.470957   2.728314   4.542729   5.197277
    32  O    4.226435   5.373679   4.829632   6.425867   6.933897
    33  H    5.182025   6.272587   5.689289   7.282440   7.803233
    34  H    6.225713   5.663503   4.645943   6.219167   7.084041
    35  H    5.687898   5.583898   4.445460   6.393997   7.273302
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.635647   0.000000
    28  H    1.650746   1.634742   0.000000
    29  C    4.407897   4.288729   2.967211   0.000000
    30  N    6.118804   5.446752   4.492149   2.403925   0.000000
    31  O    3.554822   3.227753   1.961475   1.218683   2.620917
    32  O    4.354420   4.631341   3.272814   1.294703   3.615651
    33  H    5.276059   5.569022   4.230080   1.891840   3.854805
    34  H    6.983707   6.322007   5.338230   3.235267   1.007667
    35  H    6.411594   5.571563   4.848713   2.886334   1.010478
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.163043   0.000000
    33  H    2.984206   0.957582   0.000000
    34  H    3.494006   4.397007   4.524012   0.000000
    35  H    3.076847   4.012403   4.219317   1.620180   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.84D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.563519   -1.205029    0.477278
      2          6           0       -3.191043   -1.216292   -0.179113
      3          1           0       -4.930819   -2.218800    0.576691
      4          1           0       -5.271235   -0.661780   -0.136192
      5          1           0       -4.527351   -0.741274    1.456491
      6          1           0       -3.241476   -1.676285   -1.160546
      7          6           0        4.145258   -1.390934    0.105530
      8          6           0        2.845218   -0.833439   -0.457034
      9          1           0        4.072590   -1.564141    1.173945
     10          1           0        4.938257   -0.676300   -0.077978
     11          1           0        4.437664   -2.315882   -0.380482
     12          1           0        2.927719   -0.738756   -1.537218
     13         29           0        0.485520    0.803586    0.118237
     14         17           0        0.489450    3.066972    0.156935
     15          8           0        0.430210    0.682292   -2.201794
     16          8           0        0.575602    0.584204    2.412367
     17          1           0        0.373096    1.380240    2.898073
     18          1           0        0.181849   -0.135933    2.898700
     19          1           0        0.367810    1.534082   -2.627335
     20          1           0       -0.024734    0.063561   -2.767805
     21          7           0       -2.232913   -2.027978    0.622330
     22          6           0       -2.589684    0.165884   -0.338927
     23          8           0       -1.560443    0.454550    0.214869
     24          8           0       -3.207999    1.029637   -1.085812
     25          1           0       -4.012717    0.702678   -1.490318
     26          1           0       -2.490561   -3.008967    0.596793
     27          1           0       -2.228783   -1.740700    1.595948
     28          1           0       -1.268163   -1.943200    0.288820
     29          6           0        1.641700   -1.730428   -0.251335
     30          7           0        2.501492    0.490614    0.075143
     31          8           0        0.552681   -1.261330    0.030045
     32          8           0        1.744114   -3.010351   -0.417357
     33          1           0        2.632470   -3.296612   -0.631465
     34          1           0        2.975590    1.210583   -0.446652
     35          1           0        2.807116    0.575941    1.034507
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4854123      0.2980779      0.2268480
 Leave Link  202 at Tue Mar 23 23:35:06 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1983.2324876986 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2663
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.24D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     178
 GePol: Fraction of low-weight points (<1% of avg)   =       6.68%
 GePol: Cavity surface area                          =    350.361 Ang**2
 GePol: Cavity volume                                =    365.717 Ang**3
 Leave Link  301 at Tue Mar 23 23:35:06 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  7.95D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   538   538   538   538   538 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar 23 23:35:07 2021, MaxMem=   805306368 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar 23 23:35:08 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/jdb488/Gau-12300.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000441    0.000265    0.000223 Ang=   0.06 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.78021503020    
 Leave Link  401 at Tue Mar 23 23:35:19 2021, MaxMem=   805306368 cpu:        43.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21274707.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2648.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.31D-15 for   2257    371.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   2648.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.06D-10 for   2079   2040.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.11D-15 for   1208.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.60D-15 for   2054    264.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for     67.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.85D-16 for   2647    600.
 E= -2901.19648046162    
 DIIS: error= 1.32D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.19648046162     IErMin= 1 ErrMin= 1.32D-04
 ErrMax= 1.32D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-04 BMatP= 1.87D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.432 Goal=   None    Shift=    0.000
 Gap=     0.432 Goal=   None    Shift=    0.000
 RMSDP=6.69D-05 MaxDP=6.51D-03              OVMax= 1.14D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.58D-05    CP:  9.99D-01
 E= -2901.19654455463     Delta-E=       -0.000064093013 Rises=F Damp=F
 DIIS: error= 3.35D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.19654455463     IErMin= 2 ErrMin= 3.35D-05
 ErrMax= 3.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-06 BMatP= 1.87D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D+00 0.112D+01
 Coeff:     -0.122D+00 0.112D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=9.84D-06 MaxDP=1.08D-03 DE=-6.41D-05 OVMax= 3.93D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.82D-06    CP:  9.99D-01  1.08D+00
 E= -2901.19654679885     Delta-E=       -0.000002244226 Rises=F Damp=F
 DIIS: error= 1.64D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.19654679885     IErMin= 3 ErrMin= 1.64D-05
 ErrMax= 1.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 5.51D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.653D-01 0.477D+00 0.588D+00
 Coeff:     -0.653D-01 0.477D+00 0.588D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.44D-06 MaxDP=3.78D-04 DE=-2.24D-06 OVMax= 1.06D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.92D-06    CP:  9.99D-01  1.08D+00  8.67D-01
 E= -2901.19654713843     Delta-E=       -0.000000339573 Rises=F Damp=F
 DIIS: error= 6.59D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.19654713843     IErMin= 4 ErrMin= 6.59D-06
 ErrMax= 6.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-07 BMatP= 2.01D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-02-0.325D-01 0.209D+00 0.825D+00
 Coeff:     -0.117D-02-0.325D-01 0.209D+00 0.825D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=9.31D-07 MaxDP=1.57D-04 DE=-3.40D-07 OVMax= 7.00D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.82D-07    CP:  9.99D-01  1.08D+00  9.44D-01  1.01D+00
 E= -2901.19654718441     Delta-E=       -0.000000045979 Rises=F Damp=F
 DIIS: error= 4.24D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.19654718441     IErMin= 5 ErrMin= 4.24D-06
 ErrMax= 4.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-08 BMatP= 2.02D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.405D-02-0.528D-01 0.714D-01 0.441D+00 0.536D+00
 Coeff:      0.405D-02-0.528D-01 0.714D-01 0.441D+00 0.536D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.27D-07 MaxDP=1.06D-05 DE=-4.60D-08 OVMax= 2.42D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.96D-07    CP:  9.99D-01  1.08D+00  9.55D-01  1.04D+00  1.04D+00
 E= -2901.19654719372     Delta-E=       -0.000000009315 Rises=F Damp=F
 DIIS: error= 4.49D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.19654719372     IErMin= 5 ErrMin= 4.24D-06
 ErrMax= 4.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-09 BMatP= 4.65D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D-02-0.123D-01-0.144D-01-0.420D-02 0.179D+00 0.850D+00
 Coeff:      0.151D-02-0.123D-01-0.144D-01-0.420D-02 0.179D+00 0.850D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.07D-07 MaxDP=1.81D-05 DE=-9.32D-09 OVMax= 3.39D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.43D-07    CP:  9.99D-01  1.08D+00  9.62D-01  1.06D+00  1.18D+00
                    CP:  1.46D+00
 E= -2901.19654720004     Delta-E=       -0.000000006317 Rises=F Damp=F
 DIIS: error= 3.99D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.19654720004     IErMin= 7 ErrMin= 3.99D-06
 ErrMax= 3.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-09 BMatP= 6.39D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.238D-03 0.638D-02-0.213D-01-0.960D-01-0.463D-01 0.366D+00
 Coeff-Com:  0.791D+00
 Coeff:     -0.238D-03 0.638D-02-0.213D-01-0.960D-01-0.463D-01 0.366D+00
 Coeff:      0.791D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.32D-07 MaxDP=1.29D-05 DE=-6.32D-09 OVMax= 3.35D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.12D-08    CP:  9.99D-01  1.08D+00  9.65D-01  1.06D+00  1.28D+00
                    CP:  1.70D+00  1.39D+00
 E= -2901.19654720512     Delta-E=       -0.000000005079 Rises=F Damp=F
 DIIS: error= 3.70D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.19654720512     IErMin= 8 ErrMin= 3.70D-06
 ErrMax= 3.70D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 3.77D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.988D-03 0.103D-01-0.112D-02-0.384D-01-0.116D+00-0.314D+00
 Coeff-Com:  0.294D+00 0.117D+01
 Coeff:     -0.988D-03 0.103D-01-0.112D-02-0.384D-01-0.116D+00-0.314D+00
 Coeff:      0.294D+00 0.117D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.68D-07 MaxDP=1.62D-05 DE=-5.08D-09 OVMax= 5.39D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.61D-08    CP:  9.99D-01  1.08D+00  9.65D-01  1.06D+00  1.37D+00
                    CP:  2.07D+00  1.98D+00  2.08D+00
 E= -2901.19654721214     Delta-E=       -0.000000007020 Rises=F Damp=F
 DIIS: error= 3.15D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.19654721214     IErMin= 9 ErrMin= 3.15D-06
 ErrMax= 3.15D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 2.74D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.791D-05-0.457D-02 0.226D-01 0.966D-01 0.273D-01-0.499D+00
 Coeff-Com: -0.806D+00 0.243D+00 0.192D+01
 Coeff:      0.791D-05-0.457D-02 0.226D-01 0.966D-01 0.273D-01-0.499D+00
 Coeff:     -0.806D+00 0.243D+00 0.192D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.40D-07 MaxDP=3.43D-05 DE=-7.02D-09 OVMax= 1.13D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.49D-07    CP:  9.99D-01  1.08D+00  9.65D-01  1.07D+00  1.48D+00
                    CP:  2.55D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19654722383     Delta-E=       -0.000000011693 Rises=F Damp=F
 DIIS: error= 2.02D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.19654722383     IErMin=10 ErrMin= 2.02D-06
 ErrMax= 2.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 2.05D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-02-0.175D-01 0.156D-01 0.113D+00 0.174D+00 0.925D-01
 Coeff-Com: -0.929D+00-0.137D+01 0.128D+01 0.164D+01
 Coeff:      0.135D-02-0.175D-01 0.156D-01 0.113D+00 0.174D+00 0.925D-01
 Coeff:     -0.929D+00-0.137D+01 0.128D+01 0.164D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.31D-07 MaxDP=5.55D-05 DE=-1.17D-08 OVMax= 1.79D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.48D-07    CP:  9.99D-01  1.08D+00  9.68D-01  1.08D+00  1.62D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19654723425     Delta-E=       -0.000000010420 Rises=F Damp=F
 DIIS: error= 1.02D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.19654723425     IErMin=11 ErrMin= 1.02D-06
 ErrMax= 1.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-10 BMatP= 1.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.337D-03-0.328D-02-0.131D-02 0.487D-02 0.343D-01 0.137D+00
 Coeff-Com: -0.245D-01-0.352D+00-0.192D+00 0.367D+00 0.103D+01
 Coeff:      0.337D-03-0.328D-02-0.131D-02 0.487D-02 0.343D-01 0.137D+00
 Coeff:     -0.245D-01-0.352D+00-0.192D+00 0.367D+00 0.103D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.63D-07 MaxDP=1.83D-05 DE=-1.04D-08 OVMax= 5.34D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.02D-07    CP:  9.99D-01  1.08D+00  9.68D-01  1.09D+00  1.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.35D+00
 E= -2901.19654723551     Delta-E=       -0.000000001257 Rises=F Damp=F
 DIIS: error= 7.66D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.19654723551     IErMin=12 ErrMin= 7.66D-07
 ErrMax= 7.66D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 2.61D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.202D-03 0.301D-02-0.393D-02-0.245D-01-0.272D-01 0.155D-01
 Coeff-Com:  0.215D+00 0.202D+00-0.358D+00-0.271D+00 0.357D+00 0.892D+00
 Coeff:     -0.202D-03 0.301D-02-0.393D-02-0.245D-01-0.272D-01 0.155D-01
 Coeff:      0.215D+00 0.202D+00-0.358D+00-0.271D+00 0.357D+00 0.892D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.57D-08 MaxDP=6.97D-06 DE=-1.26D-09 OVMax= 1.63D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.22D-08    CP:  9.99D-01  1.08D+00  9.67D-01  1.09D+00  1.68D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.47D+00  1.28D+00
 E= -2901.19654723587     Delta-E=       -0.000000000360 Rises=F Damp=F
 DIIS: error= 6.67D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.19654723587     IErMin=13 ErrMin= 6.67D-07
 ErrMax= 6.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 1.47D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.927D-04 0.821D-03 0.676D-03 0.382D-03-0.678D-02-0.498D-01
 Coeff-Com: -0.874D-02 0.915D-01 0.976D-01-0.930D-01-0.360D+00-0.972D-01
 Coeff-Com:  0.142D+01
 Coeff:     -0.927D-04 0.821D-03 0.676D-03 0.382D-03-0.678D-02-0.498D-01
 Coeff:     -0.874D-02 0.915D-01 0.976D-01-0.930D-01-0.360D+00-0.972D-01
 Coeff:      0.142D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.37D-08 MaxDP=5.92D-06 DE=-3.60D-10 OVMax= 1.52D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.96D-08    CP:  9.99D-01  1.08D+00  9.67D-01  1.09D+00  1.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.54D+00  1.47D+00  2.01D+00
 E= -2901.19654723612     Delta-E=       -0.000000000253 Rises=F Damp=F
 DIIS: error= 5.90D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.19654723612     IErMin=14 ErrMin= 5.90D-07
 ErrMax= 5.90D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-11 BMatP= 1.08D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.270D-03-0.443D-02 0.665D-02 0.403D-01 0.408D-01-0.517D-01
 Coeff-Com: -0.368D+00-0.274D+00 0.653D+00 0.398D+00-0.841D+00-0.158D+01
 Coeff-Com:  0.985D+00 0.200D+01
 Coeff:      0.270D-03-0.443D-02 0.665D-02 0.403D-01 0.408D-01-0.517D-01
 Coeff:     -0.368D+00-0.274D+00 0.653D+00 0.398D+00-0.841D+00-0.158D+01
 Coeff:      0.985D+00 0.200D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.06D-07 MaxDP=1.46D-05 DE=-2.53D-10 OVMax= 3.83D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.46D-08    CP:  9.99D-01  1.08D+00  9.67D-01  1.09D+00  1.70D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.70D+00  1.92D+00  3.00D+00  3.00D+00
 E= -2901.19654723689     Delta-E=       -0.000000000766 Rises=F Damp=F
 DIIS: error= 4.09D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.19654723689     IErMin=15 ErrMin= 4.09D-07
 ErrMax= 4.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-11 BMatP= 8.96D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.235D-03-0.309D-02 0.228D-02 0.190D-01 0.272D-01 0.397D-01
 Coeff-Com: -0.173D+00-0.252D+00 0.205D+00 0.319D+00 0.833D-02-0.711D+00
 Coeff-Com: -0.121D+01 0.110D+01 0.163D+01
 Coeff:      0.235D-03-0.309D-02 0.228D-02 0.190D-01 0.272D-01 0.397D-01
 Coeff:     -0.173D+00-0.252D+00 0.205D+00 0.319D+00 0.833D-02-0.711D+00
 Coeff:     -0.121D+01 0.110D+01 0.163D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.43D-07 MaxDP=1.97D-05 DE=-7.66D-10 OVMax= 5.19D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.12D-08    CP:  9.99D-01  1.08D+00  9.67D-01  1.09D+00  1.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.89D+00  2.52D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19654723734     Delta-E=       -0.000000000457 Rises=F Damp=F
 DIIS: error= 1.72D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.19654723734     IErMin=16 ErrMin= 1.72D-07
 ErrMax= 1.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-11 BMatP= 4.74D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.212D-05 0.307D-03-0.147D-02-0.649D-02-0.279D-02 0.355D-01
 Coeff-Com:  0.615D-01-0.167D-01-0.141D+00-0.108D-01 0.312D+00 0.281D+00
 Coeff-Com: -0.848D+00-0.293D+00 0.663D+00 0.967D+00
 Coeff:      0.212D-05 0.307D-03-0.147D-02-0.649D-02-0.279D-02 0.355D-01
 Coeff:      0.615D-01-0.167D-01-0.141D+00-0.108D-01 0.312D+00 0.281D+00
 Coeff:     -0.848D+00-0.293D+00 0.663D+00 0.967D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.80D-08 MaxDP=7.98D-06 DE=-4.57D-10 OVMax= 2.11D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.87D-08    CP:  9.99D-01  1.08D+00  9.67D-01  1.10D+00  1.73D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.97D+00  2.74D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.39D+00
 E= -2901.19654723744     Delta-E=       -0.000000000097 Rises=F Damp=F
 DIIS: error= 7.14D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.19654723744     IErMin=17 ErrMin= 7.14D-08
 ErrMax= 7.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-12 BMatP= 1.10D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.407D-04 0.674D-03-0.104D-02-0.598D-02-0.629D-02 0.869D-02
 Coeff-Com:  0.541D-01 0.371D-01-0.931D-01-0.600D-01 0.127D+00 0.237D+00
 Coeff-Com: -0.133D+00-0.316D+00-0.104D-01 0.398D+00 0.762D+00
 Coeff:     -0.407D-04 0.674D-03-0.104D-02-0.598D-02-0.629D-02 0.869D-02
 Coeff:      0.541D-01 0.371D-01-0.931D-01-0.600D-01 0.127D+00 0.237D+00
 Coeff:     -0.133D+00-0.316D+00-0.104D-01 0.398D+00 0.762D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.14D-08 MaxDP=1.59D-06 DE=-9.73D-11 OVMax= 4.18D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.14D-09    CP:  9.99D-01  1.08D+00  9.67D-01  1.10D+00  1.73D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.98D+00  2.78D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.46D+00  1.19D+00
 E= -2901.19654723746     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 6.46D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.19654723746     IErMin=18 ErrMin= 6.46D-08
 ErrMax= 6.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-12 BMatP= 2.89D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.374D-05-0.128D-03 0.357D-03 0.197D-02 0.818D-03-0.710D-02
 Coeff-Com: -0.195D-01 0.167D-02 0.373D-01 0.752D-02-0.761D-01-0.777D-01
 Coeff-Com:  0.184D+00 0.867D-01-0.131D+00-0.225D+00-0.860D-01 0.130D+01
 Coeff:      0.374D-05-0.128D-03 0.357D-03 0.197D-02 0.818D-03-0.710D-02
 Coeff:     -0.195D-01 0.167D-02 0.373D-01 0.752D-02-0.761D-01-0.777D-01
 Coeff:      0.184D+00 0.867D-01-0.131D+00-0.225D+00-0.860D-01 0.130D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.13D-09 MaxDP=5.03D-07 DE=-2.46D-11 OVMax= 1.27D-06

 Error on total polarization charges =  0.01203
 SCF Done:  E(UBHandHLYP) =  -2901.19654724     A.U. after   18 cycles
            NFock= 18  Conv=0.41D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.896922092419D+03 PE=-1.081986005674D+04 EE= 3.038508929381D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar 23 23:57:15 2021, MaxMem=   805306368 cpu:      5257.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 Leave Link  701 at Tue Mar 23 23:57:24 2021, MaxMem=   805306368 cpu:        35.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar 23 23:57:24 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar 23 23:59:51 2021, MaxMem=   805306368 cpu:       586.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.62096572D+00-7.41394606D+00-3.12954674D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000012682    0.000012017    0.000006631
      2        6           0.000027693    0.000006969    0.000015806
      3        1           0.000007715    0.000022782    0.000005415
      4        1           0.000004990    0.000028898    0.000002788
      5        1           0.000016950   -0.000000390    0.000005721
      6        1          -0.000008579   -0.000005049   -0.000022246
      7        6           0.000021360   -0.000029407    0.000014664
      8        6           0.000016987   -0.000017822   -0.000012328
      9        1           0.000001327   -0.000027938   -0.000000269
     10        1          -0.000000264   -0.000017380    0.000001558
     11        1           0.000008833   -0.000019714    0.000008711
     12        1          -0.000006944   -0.000001947    0.000000824
     13       29          -0.000002924   -0.000007951   -0.000020820
     14       17          -0.000010290   -0.000005253   -0.000019815
     15        8           0.000000455    0.000016634    0.000001970
     16        8           0.000016161   -0.000002176   -0.000013471
     17        1          -0.000014821   -0.000001998    0.000001683
     18        1          -0.000016166   -0.000021261    0.000003873
     19        1          -0.000007444    0.000004474    0.000002081
     20        1           0.000003592    0.000008167   -0.000001457
     21        7           0.000042463    0.000006198   -0.000001396
     22        6          -0.000070554    0.000006335   -0.000018468
     23        8           0.000037903    0.000025515    0.000030781
     24        8           0.000000256    0.000024276   -0.000027715
     25        1          -0.000008154    0.000026326   -0.000001547
     26        1          -0.000002279    0.000012328    0.000008924
     27        1          -0.000022336    0.000001105   -0.000010588
     28        1           0.000003009    0.000001512    0.000001119
     29        6          -0.000021125   -0.000022716    0.000020037
     30        7          -0.000008985   -0.000032713    0.000004743
     31        8          -0.000021956    0.000025156    0.000004555
     32        8           0.000009096    0.000015725   -0.000000522
     33        1           0.000003880    0.000003434    0.000015993
     34        1          -0.000010327   -0.000021045   -0.000002181
     35        1          -0.000002203   -0.000013093   -0.000005055
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000070554 RMS     0.000016595
 Leave Link  716 at Tue Mar 23 23:59:51 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000050251 RMS     0.000013137
 Search for a local minimum.
 Step number  16 out of a maximum of  210
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .13137D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
                                                     11   12   13   14   15
                                                     16
 DE= -1.65D-06 DEPred=-1.38D-06 R= 1.19D+00
 TightC=F SS=  1.41D+00  RLast= 3.45D-02 DXNew= 1.6818D-01 1.0336D-01
 Trust test= 1.19D+00 RLast= 3.45D-02 DXMaxT set to 1.03D-01
 ITU=  1 -1  1  1  1  0  0 -1  0  0  0  1  1  0  0  0
     Eigenvalues ---    0.00037   0.00069   0.00075   0.00109   0.00155
     Eigenvalues ---    0.00206   0.00227   0.00272   0.00331   0.00398
     Eigenvalues ---    0.00435   0.00558   0.00928   0.01095   0.01209
     Eigenvalues ---    0.01286   0.01335   0.01485   0.01553   0.02092
     Eigenvalues ---    0.02212   0.02310   0.02482   0.02877   0.03041
     Eigenvalues ---    0.03123   0.03239   0.03418   0.03904   0.03990
     Eigenvalues ---    0.04295   0.04451   0.04592   0.04700   0.04738
     Eigenvalues ---    0.04829   0.04856   0.05017   0.05109   0.05301
     Eigenvalues ---    0.05482   0.05745   0.05804   0.06103   0.06826
     Eigenvalues ---    0.07414   0.07798   0.09230   0.09320   0.09832
     Eigenvalues ---    0.10525   0.12333   0.13072   0.13244   0.13747
     Eigenvalues ---    0.13828   0.15077   0.15696   0.16294   0.17029
     Eigenvalues ---    0.17455   0.18011   0.18246   0.18914   0.20347
     Eigenvalues ---    0.21491   0.22422   0.24330   0.25499   0.29782
     Eigenvalues ---    0.30639   0.31905   0.32838   0.33664   0.35321
     Eigenvalues ---    0.35355   0.35629   0.35833   0.36118   0.36177
     Eigenvalues ---    0.36664   0.36794   0.38436   0.41382   0.45453
     Eigenvalues ---    0.46473   0.47581   0.47985   0.48614   0.50964
     Eigenvalues ---    0.55535   0.55805   0.57065   0.57256   0.57659
     Eigenvalues ---    0.58574   0.71907   0.82030   0.98672
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15   14   13   12
 RFO step:  Lambda=-9.55167795D-08.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  1.68D-05 SmlDif=  1.00D-05
 RMS Error=  0.4512225742D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.93631    0.00703    0.00956    0.03210    0.01500
 Iteration  1 RMS(Cart)=  0.00119751 RMS(Int)=  0.00000095
 Iteration  2 RMS(Cart)=  0.00000085 RMS(Int)=  0.00000081
 ITry= 1 IFail=0 DXMaxC= 5.96D-03 DCOld= 1.00D+10 DXMaxT= 1.03D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87503   0.00002   0.00001   0.00000   0.00001   2.87504
    R2        2.04626   0.00000   0.00001  -0.00003  -0.00003   2.04623
    R3        2.04608   0.00001   0.00000   0.00002   0.00002   2.04610
    R4        2.04862  -0.00001   0.00001  -0.00002  -0.00001   2.04860
    R5        2.05046  -0.00001   0.00000   0.00001   0.00000   2.05046
    R6        2.81509   0.00001   0.00001  -0.00003  -0.00002   2.81508
    R7        2.86441   0.00004   0.00002   0.00006   0.00008   2.86448
    R8        2.87672  -0.00001   0.00001  -0.00003  -0.00003   2.87669
    R9        2.04998   0.00001   0.00001   0.00000   0.00001   2.04999
   R10        2.04687   0.00000   0.00000   0.00001   0.00001   2.04687
   R11        2.05036   0.00000   0.00001  -0.00001  -0.00001   2.05036
   R12        2.05500   0.00000   0.00000  -0.00002  -0.00002   2.05498
   R13        2.86302  -0.00005  -0.00001  -0.00009  -0.00010   2.86292
   R14        2.77377  -0.00001   0.00000  -0.00007  -0.00007   2.77369
   R15        4.27781   0.00000  -0.00004  -0.00002  -0.00006   4.27775
   R16        4.39145   0.00002   0.00019  -0.00026  -0.00007   4.39139
   R17        4.35838   0.00000  -0.00021  -0.00016  -0.00037   4.35801
   R18        3.92642   0.00001   0.00015   0.00046   0.00061   3.92703
   R19        3.85613   0.00002   0.00010   0.00024   0.00034   3.85648
   R20        3.90774  -0.00001  -0.00025  -0.00013  -0.00037   3.90737
   R21        1.80320   0.00000   0.00000  -0.00001  -0.00002   1.80319
   R22        1.80285   0.00000   0.00000  -0.00002  -0.00002   1.80283
   R23        1.80327   0.00000   0.00000   0.00000   0.00000   1.80327
   R24        1.80284   0.00000  -0.00001   0.00001   0.00000   1.80284
   R25        1.91728  -0.00001   0.00001  -0.00004  -0.00003   1.91725
   R26        1.91831   0.00001   0.00001  -0.00003  -0.00001   1.91829
   R27        1.93562   0.00000  -0.00001   0.00001   0.00000   1.93562
   R28        2.27503  -0.00004  -0.00002  -0.00002  -0.00004   2.27499
   R29        2.45390   0.00000   0.00003  -0.00001   0.00001   2.45391
   R30        1.81069   0.00000   0.00000  -0.00002  -0.00002   1.81067
   R31        2.30298   0.00000   0.00001   0.00000   0.00001   2.30299
   R32        2.44663  -0.00003  -0.00001  -0.00005  -0.00006   2.44657
   R33        1.90422   0.00000   0.00000  -0.00001  -0.00001   1.90420
   R34        1.90953   0.00000   0.00000   0.00000  -0.00001   1.90952
   R35        1.80957   0.00000   0.00000   0.00000   0.00000   1.80957
    A1        1.91631   0.00000   0.00001   0.00003   0.00004   1.91635
    A2        1.92721  -0.00001   0.00001  -0.00005  -0.00003   1.92718
    A3        1.94204   0.00003   0.00000   0.00010   0.00009   1.94213
    A4        1.87553   0.00000   0.00000  -0.00004  -0.00004   1.87549
    A5        1.90593  -0.00001   0.00002  -0.00003  -0.00001   1.90591
    A6        1.89542  -0.00001  -0.00003  -0.00001  -0.00005   1.89537
    A7        1.92991  -0.00002   0.00000  -0.00006  -0.00006   1.92985
    A8        1.93065   0.00002   0.00001   0.00022   0.00023   1.93088
    A9        1.97864   0.00001   0.00007  -0.00002   0.00005   1.97870
   A10        1.86035   0.00000  -0.00002  -0.00017  -0.00019   1.86016
   A11        1.88561   0.00001  -0.00007   0.00013   0.00006   1.88567
   A12        1.87381  -0.00002   0.00001  -0.00011  -0.00011   1.87371
   A13        1.94468   0.00001   0.00001   0.00005   0.00006   1.94474
   A14        1.89758   0.00000  -0.00001   0.00002   0.00001   1.89759
   A15        1.95715   0.00000   0.00000  -0.00006  -0.00006   1.95708
   A16        1.89784   0.00000  -0.00001   0.00000  -0.00001   1.89783
   A17        1.89981   0.00000   0.00001   0.00000   0.00001   1.89982
   A18        1.86424   0.00000   0.00000   0.00000   0.00000   1.86424
   A19        1.91153   0.00000  -0.00003  -0.00006  -0.00009   1.91144
   A20        1.99479  -0.00003  -0.00001  -0.00014  -0.00015   1.99464
   A21        1.97834   0.00003   0.00000   0.00011   0.00011   1.97845
   A22        1.82005   0.00001   0.00001   0.00013   0.00014   1.82019
   A23        1.87482  -0.00001   0.00003  -0.00002   0.00001   1.87483
   A24        1.87425   0.00000   0.00000  -0.00002  -0.00002   1.87423
   A25        1.64015   0.00000   0.00001  -0.00008  -0.00008   1.64007
   A26        1.64891  -0.00001  -0.00002  -0.00073  -0.00075   1.64816
   A27        1.74049   0.00000  -0.00006  -0.00002  -0.00008   1.74041
   A28        1.72339   0.00001  -0.00004   0.00019   0.00015   1.72354
   A29        1.58502  -0.00001  -0.00033  -0.00011  -0.00045   1.58457
   A30        1.56522   0.00001   0.00003   0.00051   0.00053   1.56575
   A31        1.47673   0.00000   0.00017   0.00011   0.00027   1.47700
   A32        1.54701   0.00000   0.00006   0.00005   0.00011   1.54713
   A33        1.53862  -0.00001   0.00027  -0.00021   0.00006   1.53868
   A34        1.51694   0.00001  -0.00014   0.00072   0.00058   1.51752
   A35        2.81780  -0.00001   0.00012  -0.00021  -0.00008   2.81772
   A36        1.43661   0.00001   0.00006  -0.00005   0.00000   1.43662
   A37        1.38356  -0.00002   0.00003  -0.00011  -0.00008   1.38348
   A38        1.98252   0.00001   0.00039   0.00005   0.00044   1.98296
   A39        2.26206  -0.00001   0.00022   0.00004   0.00027   2.26232
   A40        1.85789  -0.00001   0.00003  -0.00004  -0.00001   1.85788
   A41        2.00276  -0.00001   0.00016  -0.00037  -0.00021   2.00255
   A42        2.16851   0.00000   0.00003   0.00093   0.00096   2.16946
   A43        1.85733   0.00001   0.00004   0.00012   0.00015   1.85749
   A44        1.92832   0.00001   0.00003   0.00004   0.00006   1.92839
   A45        1.94380   0.00003   0.00004   0.00016   0.00021   1.94401
   A46        1.96657   0.00000  -0.00002  -0.00021  -0.00023   1.96634
   A47        1.87423  -0.00001   0.00002   0.00002   0.00004   1.87427
   A48        1.88706  -0.00001  -0.00003  -0.00002  -0.00005   1.88701
   A49        1.85984  -0.00002  -0.00003   0.00001  -0.00003   1.85981
   A50        2.10519   0.00003   0.00004   0.00006   0.00010   2.10529
   A51        2.06949   0.00001   0.00000   0.00003   0.00003   2.06951
   A52        2.10851  -0.00003  -0.00004  -0.00009  -0.00013   2.10838
   A53        2.60749  -0.00005  -0.00023  -0.00002  -0.00025   2.60724
   A54        1.99955   0.00001   0.00006   0.00006   0.00011   1.99966
   A55        2.10984   0.00000  -0.00001   0.00000  -0.00001   2.10983
   A56        2.10023  -0.00003   0.00003  -0.00004  -0.00002   2.10022
   A57        2.07239   0.00002  -0.00001   0.00005   0.00004   2.07242
   A58        1.95774   0.00000   0.00005  -0.00005   0.00000   1.95774
   A59        1.92473  -0.00001   0.00000  -0.00004  -0.00004   1.92469
   A60        1.92791   0.00001  -0.00001   0.00007   0.00006   1.92797
   A61        1.94568   0.00001  -0.00010   0.00023   0.00013   1.94581
   A62        1.83984  -0.00001   0.00005  -0.00022  -0.00017   1.83967
   A63        1.86397   0.00000   0.00001   0.00000   0.00001   1.86399
   A64        2.00781   0.00001   0.00012   0.00003   0.00016   2.00797
   A65        1.97968  -0.00002   0.00001  -0.00011  -0.00010   1.97958
   A66        3.11688   0.00000   0.00017   0.00002   0.00019   3.11707
   A67        3.28906  -0.00001  -0.00001  -0.00082  -0.00083   3.28823
   A68        3.10662   0.00000  -0.00001   0.00006   0.00005   3.10668
   A69        3.15718  -0.00001  -0.00029  -0.00020  -0.00050   3.15668
    D1        1.03640  -0.00001  -0.00080   0.00026  -0.00054   1.03586
    D2       -1.02038   0.00000  -0.00079   0.00037  -0.00041  -1.02079
    D3       -3.12621   0.00000  -0.00085   0.00037  -0.00048  -3.12669
    D4       -1.02854   0.00000  -0.00082   0.00032  -0.00049  -1.02904
    D5       -3.08533   0.00000  -0.00080   0.00043  -0.00036  -3.08569
    D6        1.09202   0.00000  -0.00086   0.00043  -0.00043   1.09160
    D7       -3.13471  -0.00001  -0.00078   0.00031  -0.00047  -3.13518
    D8        1.09169   0.00000  -0.00076   0.00042  -0.00034   1.09135
    D9       -1.01414   0.00000  -0.00082   0.00042  -0.00041  -1.01455
   D10        1.17960   0.00000  -0.00010  -0.00111  -0.00121   1.17839
   D11       -0.90182  -0.00002  -0.00016  -0.00127  -0.00143  -0.90325
   D12       -2.99071  -0.00001  -0.00014  -0.00125  -0.00139  -2.99210
   D13       -0.91930   0.00001  -0.00009  -0.00106  -0.00115  -0.92045
   D14       -3.00071   0.00000  -0.00016  -0.00122  -0.00138  -3.00209
   D15        1.19358   0.00000  -0.00013  -0.00120  -0.00133   1.19225
   D16       -2.93642   0.00001   0.00000  -0.00107  -0.00108  -2.93750
   D17        1.26534   0.00000  -0.00007  -0.00123  -0.00130   1.26404
   D18       -0.82355   0.00000  -0.00004  -0.00121  -0.00125  -0.82480
   D19        2.05678   0.00003   0.00013   0.00068   0.00081   2.05759
   D20       -1.08555   0.00003   0.00009   0.00078   0.00088  -1.08467
   D21       -2.08120   0.00002   0.00013   0.00069   0.00081  -2.08038
   D22        1.05966   0.00002   0.00009   0.00079   0.00088   1.06054
   D23       -0.08089   0.00002   0.00007   0.00050   0.00057  -0.08032
   D24        3.05996   0.00001   0.00003   0.00060   0.00063   3.06060
   D25       -3.07140   0.00000   0.00012   0.00028   0.00040  -3.07100
   D26       -1.03699   0.00000   0.00011   0.00032   0.00043  -1.03656
   D27        1.11852   0.00000   0.00010   0.00028   0.00038   1.11889
   D28        1.12045   0.00000   0.00014   0.00024   0.00038   1.12082
   D29       -3.12832   0.00000   0.00012   0.00028   0.00041  -3.12792
   D30       -0.97282   0.00000   0.00011   0.00024   0.00035  -0.97246
   D31       -0.93692   0.00000   0.00014   0.00027   0.00041  -0.93650
   D32        1.09750   0.00000   0.00013   0.00031   0.00044   1.09794
   D33       -3.03018   0.00000   0.00012   0.00027   0.00039  -3.02979
   D34        2.46032   0.00001   0.00007  -0.00039  -0.00032   2.46000
   D35       -0.72277   0.00001   0.00010  -0.00020  -0.00011  -0.72287
   D36       -1.73628   0.00000   0.00004  -0.00045  -0.00041  -1.73669
   D37        1.36382   0.00000   0.00007  -0.00026  -0.00020   1.36362
   D38        0.24975  -0.00001   0.00008  -0.00042  -0.00035   0.24940
   D39       -2.93333  -0.00001   0.00010  -0.00023  -0.00013  -2.93347
   D40       -2.63274   0.00001   0.00036  -0.00003   0.00033  -2.63241
   D41        1.47060   0.00001   0.00046  -0.00027   0.00019   1.47079
   D42       -0.58576   0.00001   0.00045  -0.00029   0.00016  -0.58559
   D43        1.53639   0.00001   0.00037  -0.00001   0.00037   1.53676
   D44       -0.64346   0.00000   0.00047  -0.00024   0.00023  -0.64324
   D45       -2.69981   0.00000   0.00046  -0.00027   0.00020  -2.69962
   D46       -0.41251   0.00000   0.00035  -0.00014   0.00021  -0.41230
   D47       -2.59236   0.00000   0.00044  -0.00038   0.00006  -2.59229
   D48        1.63448   0.00000   0.00044  -0.00040   0.00004   1.63451
   D49       -0.06111   0.00000  -0.00049   0.00091   0.00042  -0.06069
   D50       -2.49890   0.00000  -0.00164   0.00084  -0.00080  -2.49970
   D51        1.68081   0.00000  -0.00057   0.00088   0.00031   1.68112
   D52       -0.75698   0.00000  -0.00173   0.00082  -0.00091  -0.75789
   D53       -1.78447  -0.00001  -0.00045   0.00069   0.00023  -1.78424
   D54        2.06092  -0.00001  -0.00161   0.00062  -0.00099   2.05994
   D55        3.11546   0.00001  -0.00048   0.00085   0.00037   3.11582
   D56        0.67767   0.00001  -0.00164   0.00078  -0.00085   0.67681
   D57        0.20574   0.00000  -0.00069   0.00140   0.00071   0.20645
   D58        2.56099   0.00000  -0.00051   0.00210   0.00159   2.56258
   D59       -2.27214   0.00000  -0.00160   0.00153  -0.00007  -2.27221
   D60        0.08311   0.00000  -0.00142   0.00223   0.00081   0.08392
   D61        0.25942   0.00000  -0.00018   0.00048   0.00030   0.25972
   D62        2.59217   0.00000   0.00015   0.00136   0.00151   2.59368
   D63       -1.47975   0.00000  -0.00012   0.00049   0.00036  -1.47939
   D64        0.85300   0.00000   0.00021   0.00137   0.00157   0.85457
   D65        1.98081   0.00001  -0.00020   0.00067   0.00047   1.98128
   D66       -1.96963   0.00001   0.00013   0.00155   0.00169  -1.96794
   D67       -2.91742  -0.00001  -0.00018   0.00055   0.00037  -2.91705
   D68       -0.58467   0.00000   0.00015   0.00143   0.00158  -0.58309
   D69        1.77904   0.00002   0.00028   0.00188   0.00216   1.78120
   D70        0.13543   0.00002   0.00033   0.00199   0.00232   0.13775
   D71       -2.85816   0.00001   0.00027   0.00115   0.00141  -2.85674
   D72       -1.46024   0.00001   0.00124   0.00075   0.00200  -1.45824
   D73       -1.33851   0.00002   0.00012   0.00187   0.00198  -1.33653
   D74       -2.76261   0.00000  -0.00061   0.00039  -0.00022  -2.76283
   D75       -0.59436   0.00000  -0.00065   0.00047  -0.00017  -0.59453
   D76        1.42165   0.00000  -0.00066   0.00047  -0.00019   1.42146
   D77       -1.12251   0.00000  -0.00060   0.00038  -0.00022  -1.12272
   D78        1.04574   0.00000  -0.00064   0.00047  -0.00017   1.04558
   D79        3.06175   0.00000  -0.00065   0.00047  -0.00018   3.06157
   D80        1.87566   0.00001  -0.00063   0.00117   0.00054   1.87620
   D81       -2.23927   0.00001  -0.00067   0.00125   0.00059  -2.23868
   D82       -0.22326   0.00001  -0.00068   0.00125   0.00057  -0.22269
   D83        0.47639   0.00001  -0.00157   0.00152  -0.00005   0.47634
   D84        2.64464   0.00000  -0.00161   0.00160   0.00000   2.64464
   D85       -1.62253   0.00000  -0.00162   0.00160  -0.00002  -1.62255
   D86        0.35361   0.00000  -0.00043   0.00039  -0.00004   0.35357
   D87        2.52186  -0.00001  -0.00047   0.00048   0.00001   2.52186
   D88       -1.74532   0.00000  -0.00048   0.00048  -0.00001  -1.74533
   D89        1.35905   0.00001   0.00048  -0.00015   0.00033   1.35938
   D90       -1.77214   0.00000   0.00019  -0.00031  -0.00012  -1.77227
   D91        2.95700   0.00000   0.00012  -0.00028  -0.00016   2.95684
   D92       -0.22392  -0.00001   0.00049  -0.00066  -0.00017  -0.22409
   D93        1.82544   0.00004  -0.00027  -0.00102  -0.00128   1.82416
   D94       -1.31540   0.00004  -0.00023  -0.00112  -0.00135  -1.31675
   D95       -0.01017   0.00000  -0.00015   0.00005  -0.00010  -0.01027
   D96        3.13068   0.00000  -0.00019   0.00016  -0.00003   3.13065
   D97        0.04185   0.00001  -0.00044   0.00080   0.00036   0.04221
   D98       -3.05890   0.00001  -0.00047   0.00062   0.00015  -3.05875
   D99        0.04564  -0.00001  -0.00010  -0.00001  -0.00010   0.04554
   D100      -3.13657   0.00000  -0.00007   0.00018   0.00011  -3.13646
         Item               Value     Threshold  Converged?
 Maximum Force            0.000050     0.000450     YES
 RMS     Force            0.000013     0.000300     YES
 Maximum Displacement     0.005964     0.001800     NO 
 RMS     Displacement     0.001198     0.001200     YES
 Predicted change in Energy=-2.069044D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar 23 23:59:51 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.550374   -1.359214   -0.400012
      2          6           0        3.167978   -1.300607    0.232624
      3          1           0        4.892223   -2.385878   -0.439945
      4          1           0        5.262545   -0.802683    0.196168
      5          1           0        4.541939   -0.946994   -1.402619
      6          1           0        3.190796   -1.709790    1.237313
      7          6           0       -4.164286   -1.304905   -0.158740
      8          6           0       -2.858863   -0.750565    0.394358
      9          1           0       -4.080203   -1.537153   -1.215052
     10          1           0       -4.941250   -0.561870   -0.026620
     11          1           0       -4.487640   -2.194751    0.371212
     12          1           0       -2.954989   -0.596258    1.466504
     13         29           0       -0.449323    0.793810   -0.229155
     14         17           0       -0.393831    3.051221   -0.388247
     15          8           0       -0.429824    0.795798    2.094583
     16          8           0       -0.511618    0.455909   -2.509573
     17          1           0       -0.281125    1.219848   -3.032893
     18          1           0       -0.131000   -0.298874   -2.951832
     19          1           0       -0.351658    1.667200    2.475447
     20          1           0        0.000290    0.196842    2.699898
     21          7           0        2.200960   -2.128100   -0.541495
     22          6           0        2.601229    0.103133    0.310201
     23          8           0        1.588410    0.388760   -0.274541
     24          8           0        3.231102    0.988854    1.020835
     25          1           0        4.020728    0.663147    1.454987
     26          1           0        2.432429   -3.112669   -0.461558
     27          1           0        2.218472   -1.891519   -1.528504
     28          1           0        1.234007   -2.001761   -0.228126
     29          6           0       -1.675994   -1.686970    0.255917
     30          7           0       -2.473307    0.534146   -0.201653
     31          8           0       -0.571291   -1.260912   -0.032719
     32          8           0       -1.813776   -2.953189    0.488033
     33          1           0       -2.712268   -3.205226    0.702859
     34          1           0       -2.936301    1.292541    0.273587
     35          1           0       -2.762444    0.575778   -1.168983
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.521407   0.000000
     3  H    1.082818   2.145502   0.000000
     4  H    1.082749   2.153246   1.745933   0.000000
     5  H    1.084074   2.164909   1.766303   1.759608   0.000000
     6  H    2.156894   1.085059   2.482970   2.489774   3.062138
     7  C    8.718168   7.342702   9.125126   9.446869   8.801914
     8  C    7.476514   6.054050   7.965528   8.123994   7.618372
     9  H    8.670802   7.395124   9.045748   9.477233   8.644351
    10  H    9.532371   8.146934  10.009747  10.209068   9.590233
    11  H    9.109259   7.708903   9.416811   9.850615   9.286370
    12  H    7.771515   6.285642   8.271397   8.317706   8.034850
    13  Cu   5.446253   4.205317   6.219884   5.946018   5.414805
    14  Cl   6.625499   5.657771   7.583342   6.869404   6.432457
    15  O    5.972390   4.561358   6.698587   6.209846   6.323462
    16  O    5.776563   4.913697   6.446752   6.499696   5.360217
    17  H    6.076759   5.377044   6.818223   6.726793   5.533077
    18  H    5.436116   4.693344   5.991488   6.265306   4.965529
    19  H    6.438739   5.121130   7.240527   6.543295   6.769099
    20  H    5.721364   4.285329   6.360822   5.912617   6.226201
    21  N    2.476075   1.489674   2.705487   3.416751   2.759842
    22  C    2.538115   1.515820   3.465047   2.813559   2.793363
    23  O    3.441567   2.367744   4.317540   3.891064   3.432220
    24  O    3.045112   2.422167   4.035098   2.831333   3.367333
    25  H    2.794904   2.465296   3.694160   2.296823   3.321164
    26  H    2.750288   2.075208   2.565011   3.711900   3.166351
    27  H    2.644732   2.086219   2.928872   3.664210   2.511269
    28  H    3.382410   2.108116   3.684421   4.224563   3.665295
    29  C    6.269395   4.859412   6.641850   6.994917   6.477731
    30  N    7.277104   5.948026   7.926812   7.860585   7.269785
    31  O    5.135759   3.748882   5.592975   5.856280   5.302857
    32  O    6.620558   5.254916   6.793630   7.401634   6.927807
    33  H    7.574302   6.198870   7.733409   8.344256   7.883919
    34  H    7.970937   6.632369   8.679036   8.462685   7.984313
    35  H    7.603473   6.376145   8.239953   8.256164   7.465081
                    6          7          8          9         10
     6  H    0.000000
     7  C    7.497341   0.000000
     8  C    6.182965   1.522281   0.000000
     9  H    7.675372   1.084806   2.168085   0.000000
    10  H    8.309357   1.083158   2.132877   1.762087   0.000000
    11  H    7.742331   1.085003   2.176952   1.764844   1.740785
    12  H    6.250052   2.146160   1.087450   3.056491   2.485123
    13  Cu   4.654998   4.267378   2.929121   4.425910   4.696414
    14  Cl   6.177315   5.765834   4.598090   5.943578   5.819297
    15  O    4.485730   4.841139   3.343985   5.451753   5.166791
    16  O    5.695373   4.687096   3.924023   4.287526   5.179052
    17  H    6.234715   5.451062   4.719461   5.033746   5.824858
    18  H    5.529371   5.008079   4.340766   4.488424   5.636004
    19  H    5.048368   5.505314   4.057412   6.147334   5.682732
    20  H    3.994212   5.269796   3.793132   5.914728   5.694591
    21  N    2.078200   6.429658   5.326841   6.344755   7.330030
    22  C    2.119863   6.926375   5.527069   7.046877   7.579226
    23  O    3.042574   5.997951   4.639367   6.060270   6.603152
    24  O    2.707613   7.832272   6.364411   8.052024   8.383868
    25  H    2.523292   8.571569   7.102977   8.808832   9.165854
    26  H    2.330097   6.846631   5.857465   6.742728   7.814531
    27  H    2.937376   6.554386   5.547839   6.316419   7.435406
    28  H    2.462068   5.443527   4.324877   5.425009   6.344107
    29  C    4.964806   2.551374   1.514992   2.822484   3.465195
    30  N    6.260027   2.498671   1.467775   2.810582   2.706036
    31  O    3.995969   3.595473   2.382401   3.713043   4.425521
    32  O    5.210873   2.942796   2.439781   3.168967   3.970437
    33  H    6.112948   2.542032   2.478310   2.886537   3.533813
    34  H    6.890869   2.905440   2.048137   3.395839   2.747505
    35  H    6.815801   2.553961   2.052442   2.490600   2.710430
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.470600   0.000000
    13  Cu   5.059639   3.329552   0.000000
    14  Cl   6.697482   4.827394   2.263690   0.000000
    15  O    5.327218   2.951060   2.323821   3.354500   0.000000
    16  O    5.579755   4.783964   2.306157   3.354034   4.617409
    17  H    6.398608   5.540069   2.840906   3.218817   5.147129
    18  H    5.798041   5.252147   2.950976   4.226605   5.172418
    19  H    6.037285   3.594236   2.843804   3.180886   0.954206
    20  H    5.593211   3.299082   3.022892   4.223677   0.954019
    21  N    6.750914   5.741290   3.957160   5.794980   4.734882
    22  C    7.452252   5.718194   3.173926   4.260215   3.584841
    23  O    6.633996   4.964269   2.078095   3.321281   3.138741
    24  O    8.374743   6.401477   3.891792   4.402160   3.820024
    25  H    9.040712   7.088501   4.778573   5.346844   4.498232
    26  H    7.030180   6.250921   4.859947   6.781346   5.477450
    27  H    6.976590   6.116574   4.002054   5.705699   5.230861
    28  H    5.756187   4.732324   3.263253   5.311132   3.998705
    29  C    2.859456   2.071474   2.809678   4.950691   3.331331
    30  N    3.439852   2.071854   2.040759   3.270276   3.084961
    31  O    4.046357   2.893346   2.067691   4.330402   2.962343
    32  O    2.781802   2.795513   4.051678   6.231938   4.307113
    33  H    2.069540   2.729245   4.688482   6.760828   4.811926
    34  H    3.818034   2.234046   2.585835   3.161508   3.137707
    35  H    3.608923   2.890767   2.506261   3.513929   4.017510
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954250   0.000000
    18  H    0.954024   1.528276   0.000000
    19  H    5.132566   5.526926   5.776633   0.000000
    20  H    5.240969   5.830148   5.674947   1.528463   0.000000
    21  N    4.231845   4.855571   3.820187   5.479243   4.555758
    22  C    4.214901   4.553163   4.274055   3.981725   3.533315
    23  O    3.067571   3.434294   3.255318   3.600098   3.377313
    24  O    5.172597   5.368595   5.361348   3.925839   3.726215
    25  H    6.025184   6.241548   6.130447   4.600785   4.234520
    26  H    5.059301   5.722398   4.548634   6.262929   5.182950
    27  H    3.731797   4.265183   3.175280   5.941521   5.211619
    28  H    3.780523   4.532231   3.490221   4.825444   3.863837
    29  C    3.687226   4.605597   3.821449   4.234458   3.511655
    30  N    3.029990   3.645788   3.707265   3.598899   3.827722
    31  O    3.014273   3.903769   3.104931   3.861732   3.149436
    32  O    4.722627   5.670995   4.659377   5.237899   4.255100
    33  H    5.344763   6.280731   5.335409   5.696936   4.787505
    34  H    3.784841   4.241233   4.561321   3.415982   3.963724
    35  H    2.622550   3.169532   3.296675   4.503882   4.769123
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.421571   0.000000
    23  O    2.604048   1.203872   0.000000
    24  O    3.635584   1.298554   2.176362   0.000000
    25  H    3.884399   1.907650   2.997120   0.958166   0.000000
    26  H    1.014565   3.311418   3.606570   4.433718   4.522458
    27  H    1.015117   2.739704   2.677513   3.977574   4.321535
    28  H    1.024285   2.567036   2.417095   3.806845   4.207186
    29  C    3.982616   4.637030   3.904660   5.641340   6.278014
    30  N    5.389974   5.118465   4.064972   5.851625   6.703252
    31  O    2.948940   3.470316   2.728406   4.541983   5.196336
    32  O    4.225968   5.372616   4.829597   6.424513   6.932122
    33  H    5.181547   6.271576   5.689277   7.281144   7.801490
    34  H    6.225479   5.663944   4.646533   6.219924   7.084638
    35  H    5.686833   5.583938   4.445777   6.394413   7.273532
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.635651   0.000000
    28  H    1.650703   1.634720   0.000000
    29  C    4.407553   4.288690   2.966731   0.000000
    30  N    6.118256   5.445841   4.491737   2.403837   0.000000
    31  O    3.554608   3.227665   1.961159   1.218690   2.620770
    32  O    4.354012   4.631695   3.272167   1.294670   3.615543
    33  H    5.275637   5.569292   4.229438   1.891751   3.854626
    34  H    6.983521   6.321191   5.338128   3.235146   1.007660
    35  H    6.410288   5.570129   4.847735   2.886302   1.010475
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.163043   0.000000
    33  H    2.984161   0.957581   0.000000
    34  H    3.493882   4.396847   4.523756   0.000000
    35  H    3.076633   4.012390   4.219277   1.620180   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.05D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.563722   -1.205064    0.476723
      2          6           0       -3.190574   -1.216452   -0.178271
      3          1           0       -4.930931   -2.218823    0.576443
      4          1           0       -5.270927   -0.662404   -0.137873
      5          1           0       -4.528759   -0.740617    1.455642
      6          1           0       -3.239869   -1.677601   -1.159221
      7          6           0        4.144521   -1.392745    0.105596
      8          6           0        2.844966   -0.834391   -0.457199
      9          1           0        4.071450   -1.566354    1.173924
     10          1           0        4.937949   -0.678444   -0.077374
     11          1           0        4.436588   -2.317636   -0.380722
     12          1           0        2.927836   -0.739742   -1.537348
     13         29           0        0.485826    0.803688    0.118045
     14         17           0        0.490408    3.067036    0.157089
     15          8           0        0.429232    0.682948   -2.201947
     16          8           0        0.575948    0.585680    2.412106
     17          1           0        0.373387    1.382093    2.897173
     18          1           0        0.183346   -0.134319    2.899575
     19          1           0        0.367210    1.534678   -2.627643
     20          1           0       -0.025624    0.064248   -2.768046
     21          7           0       -2.232695   -2.026862    0.624745
     22          6           0       -2.589563    0.165813   -0.339011
     23          8           0       -1.560577    0.455324    0.214775
     24          8           0       -3.207951    1.028852   -1.086676
     25          1           0       -4.012459    0.701450   -1.491222
     26          1           0       -2.490418   -3.007859    0.600918
     27          1           0       -2.228392   -1.737891    1.597853
     28          1           0       -1.267972   -1.942784    0.290978
     29          6           0        1.640992   -1.730716   -0.251656
     30          7           0        2.501841    0.489811    0.074888
     31          8           0        0.552257   -1.261056    0.029912
     32          8           0        1.742746   -3.010646   -0.417776
     33          1           0        2.630976   -3.297255   -0.631932
     34          1           0        2.976346    1.209501   -0.446908
     35          1           0        2.807374    0.575070    1.034284
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4853299      0.2980992      0.2268573
 Leave Link  202 at Tue Mar 23 23:59:51 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1983.2278148716 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2663
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.14D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     177
 GePol: Fraction of low-weight points (<1% of avg)   =       6.65%
 GePol: Cavity surface area                          =    350.352 Ang**2
 GePol: Cavity volume                                =    365.713 Ang**3
 Leave Link  301 at Tue Mar 23 23:59:51 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  7.96D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   538   538   538   538   538 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar 23 23:59:52 2021, MaxMem=   805306368 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar 23 23:59:52 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/jdb488/Gau-12300.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000087   -0.000039    0.000088 Ang=   0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Leave Link  401 at Tue Mar 23 23:59:53 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21274707.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2659.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.92D-15 for   2284    383.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   2659.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.22D-09 for   2078   2039.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.33D-15 for    253.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.83D-15 for   1369    807.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.44D-15 for   2468.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.32D-16 for   2655   1234.
 E= -2901.19654359520    
 DIIS: error= 4.82D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.19654359520     IErMin= 1 ErrMin= 4.82D-05
 ErrMax= 4.82D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 1.16D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.432 Goal=   None    Shift=    0.000
 Gap=     0.432 Goal=   None    Shift=    0.000
 RMSDP=1.99D-05 MaxDP=1.64D-03              OVMax= 3.53D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.97D-05    CP:  1.00D+00
 E= -2901.19654761324     Delta-E=       -0.000004018035 Rises=F Damp=F
 DIIS: error= 9.85D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.19654761324     IErMin= 2 ErrMin= 9.85D-06
 ErrMax= 9.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-07 BMatP= 1.16D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D+00 0.112D+01
 Coeff:     -0.118D+00 0.112D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.67D-06 MaxDP=2.35D-04 DE=-4.02D-06 OVMax= 8.34D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.02D-06    CP:  1.00D+00  1.09D+00
 E= -2901.19654773967     Delta-E=       -0.000000126437 Rises=F Damp=F
 DIIS: error= 4.39D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.19654773967     IErMin= 3 ErrMin= 4.39D-06
 ErrMax= 4.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 3.27D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.635D-01 0.475D+00 0.589D+00
 Coeff:     -0.635D-01 0.475D+00 0.589D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.78D-07 MaxDP=6.02D-05 DE=-1.26D-07 OVMax= 2.76D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.43D-07    CP:  1.00D+00  1.09D+00  9.34D-01
 E= -2901.19654776022     Delta-E=       -0.000000020549 Rises=F Damp=F
 DIIS: error= 1.67D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.19654776022     IErMin= 4 ErrMin= 1.67D-06
 ErrMax= 1.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 1.20D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.313D-02-0.144D-01 0.204D+00 0.814D+00
 Coeff:     -0.313D-02-0.144D-01 0.204D+00 0.814D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.49D-07 MaxDP=4.91D-05 DE=-2.05D-08 OVMax= 1.41D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.43D-07    CP:  1.00D+00  1.09D+00  9.40D-01  9.40D-01
 E= -2901.19654776310     Delta-E=       -0.000000002882 Rises=F Damp=F
 DIIS: error= 1.48D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.19654776310     IErMin= 5 ErrMin= 1.48D-06
 ErrMax= 1.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-09 BMatP= 1.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.301D-02-0.425D-01 0.592D-01 0.403D+00 0.577D+00
 Coeff:      0.301D-02-0.425D-01 0.592D-01 0.403D+00 0.577D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=8.71D-08 MaxDP=1.55D-05 DE=-2.88D-09 OVMax= 8.28D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.12D-08    CP:  1.00D+00  1.09D+00  9.62D-01  1.00D+00  8.62D-01
 E= -2901.19654776392     Delta-E=       -0.000000000819 Rises=F Damp=F
 DIIS: error= 1.42D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.19654776392     IErMin= 6 ErrMin= 1.42D-06
 ErrMax= 1.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-10 BMatP= 2.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.141D-02-0.117D-01-0.124D-01 0.251D-02 0.186D+00 0.834D+00
 Coeff:      0.141D-02-0.117D-01-0.124D-01 0.251D-02 0.186D+00 0.834D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.07D-08 MaxDP=4.76D-06 DE=-8.19D-10 OVMax= 1.23D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.60D-08    CP:  1.00D+00  1.09D+00  9.68D-01  1.03D+00  8.99D-01
                    CP:  1.47D+00
 E= -2901.19654776479     Delta-E=       -0.000000000865 Rises=F Damp=F
 DIIS: error= 1.37D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.19654776479     IErMin= 7 ErrMin= 1.37D-06
 ErrMax= 1.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-10 BMatP= 6.36D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.483D-03 0.102D-01-0.251D-01-0.139D+00-0.133D+00 0.359D+00
 Coeff-Com:  0.928D+00
 Coeff:     -0.483D-03 0.102D-01-0.251D-01-0.139D+00-0.133D+00 0.359D+00
 Coeff:      0.928D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.33D-08 MaxDP=6.15D-06 DE=-8.65D-10 OVMax= 1.56D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.89D-08    CP:  1.00D+00  1.09D+00  9.68D-01  1.04D+00  9.81D-01
                    CP:  1.93D+00  1.77D+00
 E= -2901.19654776569     Delta-E=       -0.000000000901 Rises=F Damp=F
 DIIS: error= 1.26D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.19654776569     IErMin= 8 ErrMin= 1.26D-06
 ErrMax= 1.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-10 BMatP= 4.97D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.220D-02 0.232D-01-0.295D-02-0.102D+00-0.338D+00-0.783D+00
 Coeff-Com:  0.546D+00 0.166D+01
 Coeff:     -0.220D-02 0.232D-01-0.295D-02-0.102D+00-0.338D+00-0.783D+00
 Coeff:      0.546D+00 0.166D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.25D-07 MaxDP=1.54D-05 DE=-9.01D-10 OVMax= 3.91D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.82D-08    CP:  1.00D+00  1.09D+00  9.70D-01  1.07D+00  1.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19654776756     Delta-E=       -0.000000001873 Rises=F Damp=F
 DIIS: error= 1.04D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.19654776756     IErMin= 9 ErrMin= 1.04D-06
 ErrMax= 1.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-10 BMatP= 4.02D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.645D-03-0.114D-03 0.307D-01 0.126D+00-0.219D-01-0.904D+00
 Coeff-Com: -0.907D+00 0.862D+00 0.182D+01
 Coeff:     -0.645D-03-0.114D-03 0.307D-01 0.126D+00-0.219D-01-0.904D+00
 Coeff:     -0.907D+00 0.862D+00 0.182D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.21D-07 MaxDP=2.76D-05 DE=-1.87D-09 OVMax= 7.04D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.68D-07    CP:  1.00D+00  1.09D+00  9.74D-01  1.11D+00  1.20D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19654776995     Delta-E=       -0.000000002386 Rises=F Damp=F
 DIIS: error= 6.28D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.19654776995     IErMin=10 ErrMin= 6.28D-07
 ErrMax= 6.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-11 BMatP= 2.57D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-02-0.157D-01 0.162D-01 0.127D+00 0.206D+00 0.926D-01
 Coeff-Com: -0.880D+00-0.619D+00 0.915D+00 0.116D+01
 Coeff:      0.113D-02-0.157D-01 0.162D-01 0.127D+00 0.206D+00 0.926D-01
 Coeff:     -0.880D+00-0.619D+00 0.915D+00 0.116D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.66D-07 MaxDP=2.11D-05 DE=-2.39D-09 OVMax= 5.37D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.34D-08    CP:  1.00D+00  1.09D+00  9.78D-01  1.15D+00  1.31D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
 E= -2901.19654777070     Delta-E=       -0.000000000750 Rises=F Damp=F
 DIIS: error= 3.22D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.19654777070     IErMin=11 ErrMin= 3.22D-07
 ErrMax= 3.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-11 BMatP= 9.70D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.311D-03-0.296D-02-0.161D-02 0.393D-02 0.364D-01 0.180D+00
 Coeff-Com: -0.533D-01-0.206D+00-0.154D+00 0.218D+00 0.980D+00
 Coeff:      0.311D-03-0.296D-02-0.161D-02 0.393D-02 0.364D-01 0.180D+00
 Coeff:     -0.533D-01-0.206D+00-0.154D+00 0.218D+00 0.980D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.49D-08 MaxDP=4.58D-06 DE=-7.50D-10 OVMax= 1.16D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.08D-08    CP:  1.00D+00  1.09D+00  9.77D-01  1.15D+00  1.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.21D+00
 E= -2901.19654777074     Delta-E=       -0.000000000043 Rises=F Damp=F
 DIIS: error= 2.54D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.19654777074     IErMin=12 ErrMin= 2.54D-07
 ErrMax= 2.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 2.35D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.257D-03 0.387D-02-0.493D-02-0.347D-01-0.511D-01 0.155D-01
 Coeff-Com:  0.233D+00 0.130D+00-0.289D+00-0.281D+00 0.219D+00 0.106D+01
 Coeff:     -0.257D-03 0.387D-02-0.493D-02-0.347D-01-0.511D-01 0.155D-01
 Coeff:      0.233D+00 0.130D+00-0.289D+00-0.281D+00 0.219D+00 0.106D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.73D-08 MaxDP=2.35D-06 DE=-4.27D-11 OVMax= 5.90D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.74D-09    CP:  1.00D+00  1.09D+00  9.76D-01  1.16D+00  1.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.17D+00
                    CP:  1.31D+00  1.59D+00
 E= -2901.19654777089     Delta-E=       -0.000000000147 Rises=F Damp=F
 DIIS: error= 2.27D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.19654777089     IErMin=13 ErrMin= 2.27D-07
 ErrMax= 2.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 1.57D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.190D-03 0.170D-02 0.120D-02 0.473D-03-0.202D-01-0.110D+00
 Coeff-Com:  0.150D-01 0.110D+00 0.125D+00-0.107D+00-0.628D+00-0.174D+00
 Coeff-Com:  0.179D+01
 Coeff:     -0.190D-03 0.170D-02 0.120D-02 0.473D-03-0.202D-01-0.110D+00
 Coeff:      0.150D-01 0.110D+00 0.125D+00-0.107D+00-0.628D+00-0.174D+00
 Coeff:      0.179D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.18D-08 MaxDP=3.03D-06 DE=-1.47D-10 OVMax= 7.49D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.50D-09    CP:  1.00D+00  1.09D+00  9.76D-01  1.16D+00  1.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.40D+00  2.59D+00  2.26D+00
 E= -2901.19654777087     Delta-E=        0.000000000017 Rises=F Damp=F
 DIIS: error= 1.92D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2901.19654777089     IErMin=14 ErrMin= 1.92D-07
 ErrMax= 1.92D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-12 BMatP= 1.24D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.200D-03-0.397D-02 0.762D-02 0.480D-01 0.553D-01-0.975D-01
 Coeff-Com: -0.313D+00-0.103D+00 0.498D+00 0.314D+00-0.815D+00-0.167D+01
 Coeff-Com:  0.143D+01 0.165D+01
 Coeff:      0.200D-03-0.397D-02 0.762D-02 0.480D-01 0.553D-01-0.975D-01
 Coeff:     -0.313D+00-0.103D+00 0.498D+00 0.314D+00-0.815D+00-0.167D+01
 Coeff:      0.143D+01 0.165D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.00D-08 MaxDP=5.55D-06 DE= 1.73D-11 OVMax= 1.36D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.16D-08    CP:  1.00D+00  1.09D+00  9.76D-01  1.17D+00  1.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.37D+00
                    CP:  1.55D+00  3.00D+00  3.00D+00  2.78D+00
 E= -2901.19654777095     Delta-E=       -0.000000000083 Rises=F Damp=F
 DIIS: error= 1.12D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.19654777095     IErMin=15 ErrMin= 1.12D-07
 ErrMax= 1.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-12 BMatP= 9.60D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.271D-03-0.359D-02 0.294D-02 0.234D-01 0.477D-01 0.543D-01
 Coeff-Com: -0.163D+00-0.166D+00 0.129D+00 0.269D+00 0.185D+00-0.757D+00
 Coeff-Com: -0.917D+00 0.927D+00 0.137D+01
 Coeff:      0.271D-03-0.359D-02 0.294D-02 0.234D-01 0.477D-01 0.543D-01
 Coeff:     -0.163D+00-0.166D+00 0.129D+00 0.269D+00 0.185D+00-0.757D+00
 Coeff:     -0.917D+00 0.927D+00 0.137D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.03D-08 MaxDP=5.58D-06 DE=-8.28D-11 OVMax= 1.37D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.63D-08    CP:  1.00D+00  1.09D+00  9.77D-01  1.17D+00  1.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.49D+00
                    CP:  1.70D+00  3.00D+00  3.00D+00  3.00D+00  2.30D+00
 E= -2901.19654777093     Delta-E=        0.000000000023 Rises=F Damp=F
 DIIS: error= 3.76D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2901.19654777095     IErMin=16 ErrMin= 3.76D-08
 ErrMax= 3.76D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-12 BMatP= 4.49D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.201D-04 0.701D-03-0.188D-02-0.119D-01-0.782D-02 0.341D-01
 Coeff-Com:  0.916D-01-0.118D-01-0.135D+00-0.585D-01 0.307D+00 0.406D+00
 Coeff-Com: -0.612D+00-0.389D+00 0.236D+00 0.115D+01
 Coeff:     -0.201D-04 0.701D-03-0.188D-02-0.119D-01-0.782D-02 0.341D-01
 Coeff:      0.916D-01-0.118D-01-0.135D+00-0.585D-01 0.307D+00 0.406D+00
 Coeff:     -0.612D+00-0.389D+00 0.236D+00 0.115D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.43D-08 MaxDP=1.93D-06 DE= 2.27D-11 OVMax= 4.73D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.49D-09    CP:  1.00D+00  1.09D+00  9.77D-01  1.17D+00  1.42D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.53D+00
                    CP:  1.76D+00  3.00D+00  3.00D+00  3.00D+00  2.73D+00
                    CP:  1.44D+00
 E= -2901.19654777104     Delta-E=       -0.000000000104 Rises=F Damp=F
 DIIS: error= 2.96D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.19654777104     IErMin=17 ErrMin= 2.96D-08
 ErrMax= 2.96D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-13 BMatP= 1.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.704D-04 0.109D-02-0.139D-02-0.972D-02-0.137D-01-0.645D-03
 Coeff-Com:  0.719D-01 0.314D-01-0.771D-01-0.825D-01 0.752D-01 0.306D+00
 Coeff-Com: -0.315D-01-0.332D+00-0.197D+00 0.389D+00 0.871D+00
 Coeff:     -0.704D-04 0.109D-02-0.139D-02-0.972D-02-0.137D-01-0.645D-03
 Coeff:      0.719D-01 0.314D-01-0.771D-01-0.825D-01 0.752D-01 0.306D+00
 Coeff:     -0.315D-01-0.332D+00-0.197D+00 0.389D+00 0.871D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.83D-09 MaxDP=4.82D-07 DE=-1.04D-10 OVMax= 1.21D-06

 Error on total polarization charges =  0.01203
 SCF Done:  E(UBHandHLYP) =  -2901.19654777     A.U. after   17 cycles
            NFock= 17  Conv=0.38D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.896922357012D+03 PE=-1.081985090180D+04 EE= 3.038504182144D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Mar 24 00:20:35 2021, MaxMem=   805306368 cpu:      4952.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 Leave Link  701 at Wed Mar 24 00:20:44 2021, MaxMem=   805306368 cpu:        35.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Mar 24 00:20:44 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Mar 24 00:23:11 2021, MaxMem=   805306368 cpu:       587.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.61891631D+00-7.41465170D+00-3.09429079D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000004395    0.000017824    0.000001947
      2        6           0.000024274    0.000011787    0.000016471
      3        1           0.000011049    0.000012670    0.000004975
      4        1           0.000001819    0.000021951   -0.000000206
      5        1           0.000011624    0.000005511    0.000005042
      6        1           0.000002609    0.000006022   -0.000010080
      7        6           0.000004942   -0.000023009    0.000005481
      8        6           0.000010489   -0.000017988   -0.000002900
      9        1           0.000002368   -0.000025325    0.000002797
     10        1          -0.000000706   -0.000019664    0.000003077
     11        1           0.000004425   -0.000021215    0.000006836
     12        1           0.000001409   -0.000003865    0.000008650
     13       29          -0.000002936   -0.000003151   -0.000013925
     14       17          -0.000012641   -0.000005647   -0.000014070
     15        8          -0.000010162    0.000010299   -0.000005258
     16        8           0.000007219   -0.000010906   -0.000014695
     17        1          -0.000011521   -0.000009531   -0.000000772
     18        1          -0.000011179   -0.000010393    0.000002999
     19        1          -0.000007024    0.000012543   -0.000002113
     20        1           0.000005973   -0.000000929    0.000002781
     21        7           0.000030419    0.000010904    0.000000535
     22        6          -0.000044925    0.000011463   -0.000008240
     23        8           0.000006614    0.000014393    0.000006602
     24        8           0.000006078    0.000031481   -0.000012656
     25        1          -0.000006272    0.000015116   -0.000004143
     26        1           0.000000554    0.000008647    0.000011575
     27        1          -0.000008011    0.000001598   -0.000020544
     28        1          -0.000003874    0.000002060    0.000003460
     29        6          -0.000018883   -0.000016462    0.000009139
     30        7           0.000000435   -0.000012783    0.000002639
     31        8          -0.000000746    0.000017940    0.000006585
     32        8           0.000012378    0.000004057    0.000004007
     33        1           0.000003187   -0.000009078    0.000018115
     34        1          -0.000009500   -0.000011691   -0.000005239
     35        1          -0.000003879   -0.000014625   -0.000008872
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000044925 RMS     0.000012062
 Leave Link  716 at Wed Mar 24 00:23:11 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000035777 RMS     0.000008015
 Search for a local minimum.
 Step number  17 out of a maximum of  210
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .80152D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
                                                     11   12   13   14   15
                                                     16   17
 DE= -5.34D-07 DEPred=-2.07D-07 R= 2.58D+00
 Trust test= 2.58D+00 RLast= 8.40D-03 DXMaxT set to 1.03D-01
 ITU=  0  1 -1  1  1  1  0  0 -1  0  0  0  1  1  0  0  0
     Eigenvalues ---    0.00034   0.00070   0.00076   0.00109   0.00129
     Eigenvalues ---    0.00202   0.00230   0.00279   0.00325   0.00398
     Eigenvalues ---    0.00422   0.00524   0.00922   0.01112   0.01203
     Eigenvalues ---    0.01279   0.01342   0.01488   0.01535   0.02075
     Eigenvalues ---    0.02215   0.02319   0.02478   0.02877   0.03034
     Eigenvalues ---    0.03124   0.03284   0.03321   0.03852   0.03953
     Eigenvalues ---    0.04324   0.04429   0.04504   0.04693   0.04741
     Eigenvalues ---    0.04753   0.04837   0.04884   0.05113   0.05287
     Eigenvalues ---    0.05399   0.05733   0.05802   0.05997   0.06782
     Eigenvalues ---    0.07089   0.07586   0.09139   0.09326   0.09896
     Eigenvalues ---    0.10342   0.12263   0.13019   0.13240   0.13713
     Eigenvalues ---    0.13776   0.15083   0.15655   0.16297   0.16945
     Eigenvalues ---    0.17429   0.17897   0.18277   0.18983   0.20164
     Eigenvalues ---    0.21484   0.22289   0.24107   0.25553   0.29671
     Eigenvalues ---    0.30592   0.31512   0.32842   0.33870   0.35160
     Eigenvalues ---    0.35365   0.35638   0.35837   0.36082   0.36390
     Eigenvalues ---    0.36715   0.36995   0.38525   0.41394   0.45430
     Eigenvalues ---    0.46472   0.47641   0.48075   0.48489   0.50679
     Eigenvalues ---    0.55535   0.55808   0.57066   0.57250   0.57661
     Eigenvalues ---    0.58741   0.72138   0.82338   0.99110
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16   15   14   13
 RFO step:  Lambda=-3.87106810D-08.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  5.45D-06 SmlDif=  1.00D-05
 RMS Error=  0.4262289706D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    2.06745   -0.97902   -0.03667   -0.05871    0.00694
 Iteration  1 RMS(Cart)=  0.00227296 RMS(Int)=  0.00000172
 Iteration  2 RMS(Cart)=  0.00000293 RMS(Int)=  0.00000038
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000038
 ITry= 1 IFail=0 DXMaxC= 9.72D-03 DCOld= 1.00D+10 DXMaxT= 1.03D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87504   0.00001   0.00001   0.00001   0.00002   2.87506
    R2        2.04623   0.00001  -0.00003   0.00004   0.00001   2.04623
    R3        2.04610   0.00000   0.00002   0.00000   0.00001   2.04611
    R4        2.04860  -0.00001  -0.00002  -0.00002  -0.00004   2.04857
    R5        2.05046  -0.00001   0.00001   0.00002   0.00003   2.05049
    R6        2.81508   0.00002  -0.00002   0.00001  -0.00001   2.81507
    R7        2.86448   0.00003   0.00007   0.00007   0.00014   2.86463
    R8        2.87669   0.00001  -0.00003   0.00002  -0.00001   2.87668
    R9        2.04999   0.00000   0.00001  -0.00001   0.00000   2.04999
   R10        2.04687   0.00000   0.00001   0.00000   0.00001   2.04688
   R11        2.05036   0.00000  -0.00001   0.00000  -0.00001   2.05035
   R12        2.05498   0.00001  -0.00002   0.00001  -0.00001   2.05498
   R13        2.86292  -0.00002  -0.00011   0.00000  -0.00011   2.86281
   R14        2.77369   0.00001  -0.00008   0.00002  -0.00006   2.77364
   R15        4.27775   0.00000  -0.00003  -0.00010  -0.00014   4.27762
   R16        4.39139   0.00001  -0.00006   0.00065   0.00059   4.39197
   R17        4.35801   0.00000  -0.00035   0.00005  -0.00030   4.35770
   R18        3.92703   0.00001   0.00052   0.00022   0.00074   3.92777
   R19        3.85648   0.00001   0.00029   0.00003   0.00032   3.85679
   R20        3.90737  -0.00001  -0.00022  -0.00012  -0.00034   3.90703
   R21        1.80319   0.00001  -0.00002   0.00001   0.00000   1.80318
   R22        1.80283   0.00001  -0.00002   0.00002   0.00000   1.80283
   R23        1.80327   0.00000   0.00000   0.00000   0.00000   1.80327
   R24        1.80284  -0.00001   0.00001  -0.00001   0.00000   1.80284
   R25        1.91725   0.00000  -0.00003  -0.00002  -0.00006   1.91719
   R26        1.91829   0.00002  -0.00002   0.00003   0.00001   1.91830
   R27        1.93562   0.00001   0.00000   0.00004   0.00005   1.93566
   R28        2.27499  -0.00001  -0.00003   0.00000  -0.00003   2.27496
   R29        2.45391   0.00001   0.00000   0.00003   0.00003   2.45395
   R30        1.81067   0.00000  -0.00002  -0.00001  -0.00002   1.81065
   R31        2.30299   0.00001   0.00001   0.00004   0.00005   2.30304
   R32        2.44657  -0.00001  -0.00006  -0.00002  -0.00008   2.44649
   R33        1.90420   0.00000  -0.00001   0.00001   0.00000   1.90420
   R34        1.90952   0.00001   0.00000   0.00002   0.00002   1.90954
   R35        1.80957   0.00001   0.00000   0.00001   0.00001   1.80958
    A1        1.91635   0.00000   0.00003  -0.00002   0.00001   1.91636
    A2        1.92718   0.00000  -0.00003   0.00002   0.00000   1.92718
    A3        1.94213   0.00002   0.00009   0.00008   0.00018   1.94231
    A4        1.87549   0.00000  -0.00003  -0.00009  -0.00012   1.87536
    A5        1.90591  -0.00001  -0.00003   0.00001  -0.00002   1.90589
    A6        1.89537  -0.00001  -0.00004  -0.00001  -0.00006   1.89532
    A7        1.92985  -0.00001  -0.00006  -0.00011  -0.00017   1.92968
    A8        1.93088   0.00001   0.00023   0.00002   0.00025   1.93112
    A9        1.97870   0.00002   0.00001   0.00019   0.00020   1.97890
   A10        1.86016   0.00001  -0.00018   0.00000  -0.00018   1.85998
   A11        1.88567   0.00000   0.00011  -0.00008   0.00002   1.88569
   A12        1.87371  -0.00002  -0.00012  -0.00003  -0.00015   1.87356
   A13        1.94474   0.00000   0.00008   0.00001   0.00009   1.94482
   A14        1.89759   0.00000   0.00001   0.00002   0.00003   1.89761
   A15        1.95708   0.00000  -0.00007   0.00000  -0.00007   1.95701
   A16        1.89783   0.00000  -0.00001   0.00000   0.00000   1.89783
   A17        1.89982   0.00000   0.00001  -0.00003  -0.00002   1.89980
   A18        1.86424   0.00000  -0.00001  -0.00001  -0.00002   1.86422
   A19        1.91144   0.00000  -0.00009   0.00010   0.00001   1.91145
   A20        1.99464  -0.00001  -0.00014   0.00006  -0.00009   1.99456
   A21        1.97845   0.00001   0.00014   0.00006   0.00020   1.97865
   A22        1.82019   0.00000   0.00015  -0.00006   0.00010   1.82029
   A23        1.87483  -0.00001  -0.00003  -0.00007  -0.00010   1.87473
   A24        1.87423   0.00000  -0.00002  -0.00011  -0.00013   1.87410
   A25        1.64007   0.00000  -0.00004   0.00007   0.00003   1.64010
   A26        1.64816   0.00000  -0.00080  -0.00004  -0.00084   1.64732
   A27        1.74041   0.00000  -0.00005  -0.00011  -0.00016   1.74025
   A28        1.72354   0.00001   0.00019   0.00013   0.00032   1.72385
   A29        1.58457   0.00000  -0.00029   0.00007  -0.00022   1.58436
   A30        1.56575   0.00000   0.00049  -0.00031   0.00018   1.56593
   A31        1.47700  -0.00001   0.00013  -0.00039  -0.00026   1.47675
   A32        1.54713   0.00000   0.00011   0.00015   0.00026   1.54739
   A33        1.53868   0.00000  -0.00007   0.00008   0.00002   1.53870
   A34        1.51752   0.00001   0.00071   0.00035   0.00107   1.51858
   A35        2.81772   0.00000  -0.00016   0.00001  -0.00016   2.81756
   A36        1.43662   0.00000  -0.00003   0.00009   0.00006   1.43668
   A37        1.38348  -0.00001  -0.00012  -0.00010  -0.00022   1.38326
   A38        1.98296   0.00001   0.00031  -0.00039  -0.00009   1.98288
   A39        2.26232  -0.00001   0.00011  -0.00050  -0.00040   2.26192
   A40        1.85788   0.00000  -0.00005  -0.00001  -0.00007   1.85782
   A41        2.00255  -0.00001  -0.00028  -0.00015  -0.00043   2.00212
   A42        2.16946   0.00000   0.00107   0.00039   0.00146   2.17093
   A43        1.85749   0.00000   0.00015   0.00001   0.00016   1.85765
   A44        1.92839   0.00000   0.00005  -0.00002   0.00003   1.92842
   A45        1.94401   0.00002   0.00020   0.00009   0.00029   1.94430
   A46        1.96634   0.00000  -0.00024   0.00000  -0.00024   1.96610
   A47        1.87427  -0.00001   0.00004  -0.00003   0.00000   1.87428
   A48        1.88701  -0.00001  -0.00003  -0.00013  -0.00016   1.88684
   A49        1.85981  -0.00001  -0.00002   0.00009   0.00007   1.85988
   A50        2.10529   0.00001   0.00008   0.00009   0.00018   2.10547
   A51        2.06951  -0.00001   0.00004  -0.00007  -0.00003   2.06949
   A52        2.10838   0.00000  -0.00013  -0.00002  -0.00015   2.10823
   A53        2.60724  -0.00004  -0.00025   0.00070   0.00045   2.60769
   A54        1.99966  -0.00001   0.00012  -0.00007   0.00005   1.99971
   A55        2.10983   0.00000  -0.00001  -0.00009  -0.00010   2.10973
   A56        2.10022  -0.00001  -0.00004   0.00011   0.00007   2.10029
   A57        2.07242   0.00001   0.00006  -0.00003   0.00003   2.07245
   A58        1.95774   0.00000  -0.00005  -0.00019  -0.00024   1.95750
   A59        1.92469  -0.00001  -0.00005   0.00003  -0.00002   1.92467
   A60        1.92797   0.00000   0.00008   0.00001   0.00009   1.92806
   A61        1.94581   0.00000   0.00021   0.00016   0.00037   1.94618
   A62        1.83967  -0.00001  -0.00020   0.00001  -0.00019   1.83948
   A63        1.86399   0.00000   0.00001  -0.00001   0.00000   1.86398
   A64        2.00797   0.00001   0.00008  -0.00002   0.00005   2.00803
   A65        1.97958   0.00000  -0.00012   0.00009  -0.00002   1.97956
   A66        3.11707   0.00000   0.00009  -0.00032  -0.00022   3.11685
   A67        3.28823   0.00000  -0.00083   0.00003  -0.00080   3.28742
   A68        3.10668   0.00000   0.00006   0.00003   0.00009   3.10677
   A69        3.15668   0.00000  -0.00032   0.00021  -0.00012   3.15656
    D1        1.03586   0.00000  -0.00018   0.00023   0.00005   1.03591
    D2       -1.02079  -0.00001  -0.00006   0.00029   0.00023  -1.02057
    D3       -3.12669   0.00000  -0.00007   0.00018   0.00010  -3.12659
    D4       -1.02904   0.00000  -0.00014   0.00034   0.00020  -1.02884
    D5       -3.08569   0.00000  -0.00002   0.00039   0.00037  -3.08532
    D6        1.09160   0.00000  -0.00004   0.00028   0.00025   1.09184
    D7       -3.13518   0.00000  -0.00013   0.00028   0.00015  -3.13503
    D8        1.09135   0.00000  -0.00001   0.00034   0.00033   1.09167
    D9       -1.01455   0.00000  -0.00003   0.00023   0.00020  -1.01435
   D10        1.17839   0.00000  -0.00128  -0.00008  -0.00137   1.17702
   D11       -0.90325  -0.00001  -0.00150  -0.00009  -0.00158  -0.90483
   D12       -2.99210  -0.00001  -0.00145  -0.00027  -0.00172  -2.99382
   D13       -0.92045   0.00001  -0.00123   0.00004  -0.00119  -0.92164
   D14       -3.00209   0.00000  -0.00145   0.00004  -0.00141  -3.00350
   D15        1.19225   0.00000  -0.00140  -0.00015  -0.00155   1.19070
   D16       -2.93750   0.00001  -0.00121   0.00015  -0.00106  -2.93856
   D17        1.26404   0.00000  -0.00142   0.00015  -0.00128   1.26277
   D18       -0.82480   0.00000  -0.00137  -0.00004  -0.00141  -0.82622
   D19        2.05759   0.00002   0.00068   0.00101   0.00169   2.05928
   D20       -1.08467   0.00002   0.00077   0.00090   0.00167  -1.08300
   D21       -2.08038   0.00002   0.00069   0.00093   0.00162  -2.07876
   D22        1.06054   0.00001   0.00078   0.00083   0.00161   1.06215
   D23       -0.08032   0.00002   0.00047   0.00088   0.00135  -0.07897
   D24        3.06060   0.00001   0.00056   0.00078   0.00134   3.06194
   D25       -3.07100   0.00000   0.00045   0.00002   0.00047  -3.07054
   D26       -1.03656   0.00000   0.00049   0.00005   0.00054  -1.03602
   D27        1.11889   0.00000   0.00046   0.00000   0.00046   1.11935
   D28        1.12082   0.00000   0.00041  -0.00001   0.00040   1.12122
   D29       -3.12792   0.00000   0.00045   0.00002   0.00047  -3.12744
   D30       -0.97246   0.00000   0.00042  -0.00003   0.00039  -0.97207
   D31       -0.93650   0.00000   0.00046  -0.00001   0.00045  -0.93605
   D32        1.09794   0.00000   0.00050   0.00002   0.00053   1.09847
   D33       -3.02979   0.00000   0.00047  -0.00003   0.00044  -3.02935
   D34        2.46000   0.00001  -0.00034   0.00034   0.00001   2.46001
   D35       -0.72287   0.00000  -0.00011   0.00029   0.00018  -0.72270
   D36       -1.73669   0.00000  -0.00042   0.00046   0.00004  -1.73665
   D37        1.36362   0.00000  -0.00020   0.00040   0.00020   1.36383
   D38        0.24940   0.00000  -0.00039   0.00031  -0.00009   0.24932
   D39       -2.93347  -0.00001  -0.00017   0.00025   0.00008  -2.93339
   D40       -2.63241   0.00001   0.00001  -0.00105  -0.00104  -2.63344
   D41        1.47079   0.00000  -0.00018  -0.00114  -0.00132   1.46946
   D42       -0.58559   0.00000  -0.00021  -0.00115  -0.00136  -0.58695
   D43        1.53676   0.00000   0.00006  -0.00117  -0.00110   1.53565
   D44       -0.64324   0.00000  -0.00013  -0.00126  -0.00139  -0.64463
   D45       -2.69962   0.00000  -0.00016  -0.00127  -0.00143  -2.70104
   D46       -0.41230   0.00000  -0.00009  -0.00102  -0.00111  -0.41341
   D47       -2.59229   0.00000  -0.00029  -0.00111  -0.00139  -2.59369
   D48        1.63451   0.00000  -0.00032  -0.00112  -0.00143   1.63308
   D49       -0.06069   0.00000   0.00099   0.00026   0.00126  -0.05943
   D50       -2.49970   0.00000   0.00038   0.00183   0.00221  -2.49748
   D51        1.68112   0.00000   0.00093   0.00016   0.00108   1.68221
   D52       -0.75789   0.00000   0.00032   0.00172   0.00204  -0.75585
   D53       -1.78424   0.00000   0.00077   0.00016   0.00092  -1.78331
   D54        2.05994   0.00000   0.00016   0.00172   0.00188   2.06182
   D55        3.11582   0.00000   0.00093   0.00023   0.00116   3.11698
   D56        0.67681   0.00000   0.00032   0.00180   0.00212   0.67893
   D57        0.20645   0.00000   0.00147   0.00022   0.00169   0.20815
   D58        2.56258   0.00000   0.00248   0.00067   0.00315   2.56573
   D59       -2.27221   0.00000   0.00115   0.00162   0.00276  -2.26944
   D60        0.08392   0.00000   0.00215   0.00207   0.00422   0.08814
   D61        0.25972   0.00000   0.00047  -0.00005   0.00042   0.26015
   D62        2.59368   0.00000   0.00173   0.00027   0.00200   2.59568
   D63       -1.47939   0.00000   0.00050   0.00005   0.00055  -1.47884
   D64        0.85457   0.00000   0.00175   0.00037   0.00213   0.85670
   D65        1.98128   0.00000   0.00067   0.00008   0.00076   1.98204
   D66       -1.96794   0.00001   0.00193   0.00041   0.00234  -1.96561
   D67       -2.91705   0.00000   0.00054  -0.00002   0.00052  -2.91653
   D68       -0.58309   0.00000   0.00180   0.00030   0.00210  -0.58099
   D69        1.78120   0.00001   0.00220   0.00126   0.00347   1.78467
   D70        0.13775   0.00001   0.00229   0.00119   0.00347   0.14122
   D71       -2.85674   0.00001   0.00141   0.00125   0.00266  -2.85408
   D72       -1.45824   0.00001   0.00163   0.00196   0.00359  -1.45466
   D73       -1.33653   0.00002   0.00212   0.00158   0.00370  -1.33282
   D74       -2.76283   0.00000   0.00024   0.00135   0.00159  -2.76124
   D75       -0.59453   0.00000   0.00030   0.00136   0.00166  -0.59287
   D76        1.42146   0.00000   0.00029   0.00144   0.00173   1.42319
   D77       -1.12272   0.00001   0.00028   0.00137   0.00166  -1.12107
   D78        1.04558   0.00000   0.00034   0.00139   0.00173   1.04730
   D79        3.06157   0.00000   0.00033   0.00146   0.00179   3.06336
   D80        1.87620   0.00001   0.00106   0.00138   0.00244   1.87864
   D81       -2.23868   0.00000   0.00112   0.00140   0.00251  -2.23617
   D82       -0.22269   0.00000   0.00111   0.00147   0.00258  -0.22011
   D83        0.47634   0.00000   0.00082   0.00066   0.00148   0.47782
   D84        2.64464   0.00000   0.00087   0.00068   0.00155   2.64619
   D85       -1.62255   0.00000   0.00087   0.00075   0.00162  -1.62093
   D86        0.35357   0.00000   0.00032   0.00104   0.00136   0.35492
   D87        2.52186   0.00000   0.00037   0.00105   0.00143   2.52329
   D88       -1.74533   0.00000   0.00037   0.00113   0.00150  -1.74383
   D89        1.35938   0.00000  -0.00008  -0.00115  -0.00123   1.35815
   D90       -1.77227   0.00000  -0.00037  -0.00094  -0.00131  -1.77358
   D91        2.95684   0.00000  -0.00039  -0.00104  -0.00142   2.95542
   D92       -0.22409   0.00000  -0.00057  -0.00091  -0.00148  -0.22557
   D93        1.82416   0.00002  -0.00111  -0.00173  -0.00284   1.82132
   D94       -1.31675   0.00003  -0.00120  -0.00162  -0.00282  -1.31958
   D95       -0.01027   0.00000  -0.00008   0.00009   0.00001  -0.01026
   D96        3.13065   0.00000   0.00001  -0.00001   0.00000   3.13065
   D97        0.04221   0.00000   0.00071   0.00058   0.00129   0.04349
   D98       -3.05875   0.00001   0.00049   0.00063   0.00112  -3.05763
   D99        0.04554   0.00000  -0.00007  -0.00010  -0.00017   0.04537
   D100      -3.13646  -0.00001   0.00015  -0.00016  -0.00001  -3.13647
         Item               Value     Threshold  Converged?
 Maximum Force            0.000036     0.000450     YES
 RMS     Force            0.000008     0.000300     YES
 Maximum Displacement     0.009718     0.001800     NO 
 RMS     Displacement     0.002273     0.001200     NO 
 Predicted change in Energy=-1.852253D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar 24 00:23:11 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.550340   -1.360527   -0.398349
      2          6           0        3.166892   -1.301306    0.231946
      3          1           0        4.891110   -2.387515   -0.439233
      4          1           0        5.262121   -0.805818    0.200003
      5          1           0        4.544346   -0.946743   -1.400308
      6          1           0        3.187667   -1.712017    1.236074
      7          6           0       -4.163711   -1.306446   -0.157044
      8          6           0       -2.858393   -0.750530    0.394700
      9          1           0       -4.079847   -1.540754   -1.212918
     10          1           0       -4.940970   -0.563493   -0.026164
     11          1           0       -4.486543   -2.195378    0.374748
     12          1           0       -2.954190   -0.594607    1.466639
     13         29           0       -0.449522    0.794316   -0.229748
     14         17           0       -0.394559    3.051647   -0.389130
     15          8           0       -0.430830    0.796553    2.094307
     16          8           0       -0.510618    0.458005   -2.510272
     17          1           0       -0.279651    1.222479   -3.032600
     18          1           0       -0.131386   -0.296644   -2.953945
     19          1           0       -0.354113    1.668140    2.475037
     20          1           0        0.000691    0.198516    2.699528
     21          7           0        2.200111   -2.126695   -0.544702
     22          6           0        2.601251    0.102901    0.310650
     23          8           0        1.588794    0.390058   -0.273935
     24          8           0        3.231753    0.987474    1.022189
     25          1           0        4.021032    0.660769    1.456194
     26          1           0        2.431027   -3.111518   -0.466701
     27          1           0        2.218165   -1.888081   -1.531218
     28          1           0        1.233058   -2.000660   -0.231439
     29          6           0       -1.675158   -1.686507    0.257124
     30          7           0       -2.473534    0.533440   -0.203281
     31          8           0       -0.570816   -1.260200   -0.032625
     32          8           0       -1.812151   -2.952455    0.490948
     33          1           0       -2.710414   -3.204666    0.706555
     34          1           0       -2.937670    1.292240    0.270192
     35          1           0       -2.761791    0.573123   -1.170963
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.521417   0.000000
     3  H    1.082820   2.145521   0.000000
     4  H    1.082755   2.153257   1.745863   0.000000
     5  H    1.084055   2.165029   1.766277   1.759562   0.000000
     6  H    2.156795   1.085075   2.482875   2.489578   3.062145
     7  C    8.717559   7.340918   9.123492   9.445868   8.803712
     8  C    7.475985   6.052594   7.964292   8.123036   7.619783
     9  H    8.670418   7.393254   9.043985   9.476753   8.646657
    10  H    9.531986   8.145454  10.008370  10.208474   9.591995
    11  H    9.108233   7.706803   9.414874   9.848749   9.287996
    12  H    7.770636   6.284229   8.270163   8.316053   8.035634
    13  Cu   5.447054   4.205145   6.220151   5.947098   5.416661
    14  Cl   6.627171   5.658434   7.584543   6.872056   6.434469
    15  O    5.973138   4.562127   6.699265   6.210126   6.324855
    16  O    5.777592   4.913147   6.447080   6.501335   5.362648
    17  H    6.077830   5.376375   6.818678   6.728666   5.535417
    18  H    5.438886   4.694453   5.993412   6.268698   4.969797
    19  H    6.440717   5.123138   7.242491   6.545100   6.771323
    20  H    5.720731   4.285237   6.360470   5.910919   6.226161
    21  N    2.476290   1.489669   2.705665   3.416900   2.760396
    22  C    2.538356   1.515896   3.465249   2.813937   2.793698
    23  O    3.442497   2.367915   4.318278   3.892052   3.433809
    24  O    3.044619   2.422231   4.034820   2.830950   3.366391
    25  H    2.793767   2.465375   3.693469   2.295473   3.319271
    26  H    2.749933   2.075204   2.564555   3.711582   3.166068
    27  H    2.645893   2.086417   2.930273   3.665254   2.512842
    28  H    3.382601   2.107969   3.684315   4.224587   3.666282
    29  C    6.268392   4.857413   6.640196   6.993191   6.478933
    30  N    7.277360   5.947279   7.926262   7.861082   7.271482
    31  O    5.135179   3.747285   5.591851   5.855231   5.304121
    32  O    6.618639   5.252071   6.791031   7.398515   6.928549
    33  H    7.572332   6.196027   7.730700   8.341006   7.884708
    34  H    7.972103   6.632769   8.679498   8.464240   7.986500
    35  H    7.602842   6.374239   8.238185   8.256161   7.466072
                    6          7          8          9         10
     6  H    0.000000
     7  C    7.493198   0.000000
     8  C    6.179580   1.522274   0.000000
     9  H    7.670962   1.084806   2.168143   0.000000
    10  H    8.305847   1.083163   2.132894   1.762088   0.000000
    11  H    7.737507   1.084998   2.176892   1.764828   1.740770
    12  H    6.246933   2.146159   1.087447   3.056522   2.485302
    13  Cu   4.653975   4.267750   2.929017   4.427012   4.696616
    14  Cl   6.177874   5.766571   4.597979   5.945596   5.819865
    15  O    4.485867   4.839998   3.342931   5.451244   5.165993
    16  O    5.693981   4.689996   3.925744   4.291569   5.180953
    17  H    6.233389   5.454375   4.721129   5.038669   5.827199
    18  H    5.529526   5.010190   4.342350   4.491028   5.636950
    19  H    5.050218   5.503549   4.055759   6.146472   5.681149
    20  H    3.993576   5.269454   3.793056   5.914650   5.694740
    21  N    2.078074   6.428165   5.325858   6.342532   7.328541
    22  C    2.119958   6.926016   5.526583   7.046981   7.579091
    23  O    3.042243   5.998592   4.639557   6.061619   6.603671
    24  O    2.708310   7.832339   6.364296   8.052772   8.384387
    25  H    2.524492   8.571025   7.102465   8.808808   9.165897
    26  H    2.330354   6.844321   5.856128   6.739111   7.812352
    27  H    2.937488   6.554005   5.547488   6.315608   7.434577
    28  H    2.461180   5.441744   4.323754   5.422341   6.342414
    29  C    4.960450   2.551249   1.514934   2.822197   3.465103
    30  N    6.258036   2.498803   1.467745   2.811030   2.706081
    31  O    3.992484   3.595346   2.382305   3.712830   4.425346
    32  O    5.205006   2.942629   2.439746   3.168360   3.970396
    33  H    6.107025   2.541871   2.478293   2.885884   3.533843
    34  H    6.890446   2.904975   2.048096   3.395591   2.746777
    35  H    6.812617   2.554641   2.052484   2.491487   2.711325
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.470384   0.000000
    13  Cu   5.059765   3.328693   0.000000
    14  Cl   6.697694   4.826050   2.263618   0.000000
    15  O    5.325161   2.949006   2.324131   3.354731   0.000000
    16  O    5.583168   4.784857   2.305998   3.352565   4.617697
    17  H    6.402320   5.540587   2.840450   3.216674   5.146789
    18  H    5.801102   5.253434   2.951721   4.225943   5.173934
    19  H    6.034481   3.591280   2.844035   3.181066   0.954204
    20  H    5.592011   3.298542   3.022966   4.223314   0.954018
    21  N    6.749922   5.741045   3.956267   5.794112   4.736200
    22  C    7.451377   5.717145   3.174476   4.261417   3.585540
    23  O    6.634379   4.963655   2.078487   3.321297   3.138899
    24  O    8.373877   6.400500   3.893127   4.404858   3.821047
    25  H    9.039133   7.087298   4.779758   5.349670   4.499411
    26  H    7.028522   6.250856   4.858934   6.780454   5.479233
    27  H    6.977123   6.116655   4.000704   5.703649   5.231525
    28  H    5.754930   4.732177   3.262356   5.310350   4.000252
    29  C    2.859487   2.071495   2.809575   4.950524   3.330042
    30  N    3.439879   2.071751   2.040927   3.270786   3.085576
    31  O    4.046409   2.893315   2.067511   4.330148   2.962037
    32  O    2.781913   2.795652   4.051475   6.231640   4.305098
    33  H    2.069636   2.729388   4.688299   6.760559   4.809585
    34  H    3.817514   2.234268   2.586262   3.161903   3.139642
    35  H    3.609514   2.890944   2.506273   3.515413   4.018120
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954250   0.000000
    18  H    0.954022   1.528366   0.000000
    19  H    5.132468   5.526140   5.777875   0.000000
    20  H    5.241258   5.829612   5.676653   1.528423   0.000000
    21  N    4.229916   4.853434   3.819609   5.481210   4.557311
    22  C    4.215143   4.553062   4.276041   3.983556   3.532533
    23  O    3.068118   3.434275   3.257765   3.600726   3.376424
    24  O    5.173389   5.369031   5.363702   3.928423   3.725008
    25  H    6.025763   6.241848   6.132580   4.603773   4.233521
    26  H    5.056772   5.719715   4.547071   6.265458   5.185350
    27  H    3.729467   4.262490   3.174463   5.942508   5.212512
    28  H    3.778693   4.530277   3.489616   4.827445   3.865963
    29  C    3.689657   4.607811   3.824385   4.232961   3.511000
    30  N    3.030006   3.645949   3.706865   3.599011   3.828872
    31  O    3.015723   3.904910   3.107355   3.861412   3.149465
    32  O    4.725732   5.673977   4.663217   5.235684   4.253568
    33  H    5.348106   6.284067   5.339217   5.694201   4.785779
    34  H    3.783849   4.240091   4.560137   3.417223   3.966342
    35  H    2.621981   3.169917   3.294625   4.504364   4.769941
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.421495   0.000000
    23  O    2.604049   1.203855   0.000000
    24  O    3.635585   1.298572   2.176271   0.000000
    25  H    3.884494   1.907686   2.997067   0.958153   0.000000
    26  H    1.014536   3.311456   3.606598   4.433924   4.522807
    27  H    1.015123   2.739205   2.677086   3.976941   4.321064
    28  H    1.024309   2.567252   2.417414   3.807270   4.207625
    29  C    3.981759   4.636003   3.904809   5.640326   6.276468
    30  N    5.388492   5.118880   4.065472   5.853052   6.704435
    31  O    2.948063   3.469566   2.728644   4.541387   5.195360
    32  O    4.225245   5.370831   4.829479   6.422322   6.929149
    33  H    5.180823   6.269810   5.689165   7.278943   7.798455
    34  H    6.224947   5.665317   4.647460   6.222553   7.087234
    35  H    5.683458   5.583772   4.445871   6.395637   7.274361
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.635635   0.000000
    28  H    1.650600   1.634788   0.000000
    29  C    4.406283   4.289145   2.965655   0.000000
    30  N    6.116357   5.444191   4.490132   2.403652   0.000000
    31  O    3.553429   3.227759   1.960044   1.218714   2.620420
    32  O    4.352810   4.633087   3.271247   1.294629   3.615362
    33  H    5.274431   5.570629   4.228527   1.891705   3.854523
    34  H    6.982765   6.319981   5.337584   3.235281   1.007659
    35  H    6.406085   5.566621   4.844160   2.885504   1.010483
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.163046   0.000000
    33  H    2.984161   0.957587   0.000000
    34  H    3.494087   4.396927   4.523740   0.000000
    35  H    3.075266   4.011666   4.218934   1.620183   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.06D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.564148   -1.205001    0.475506
      2          6           0       -3.189841   -1.216537   -0.177069
      3          1           0       -4.930586   -2.218883    0.576833
      4          1           0       -5.270826   -0.664490   -0.141594
      5          1           0       -4.531541   -0.738311    1.453419
      6          1           0       -3.237178   -1.679883   -1.157098
      7          6           0        4.143455   -1.395776    0.105263
      8          6           0        2.844286   -0.835767   -0.456759
      9          1           0        4.070397   -1.570725    1.173374
     10          1           0        4.937428   -0.681863   -0.076881
     11          1           0        4.434758   -2.320256   -0.382282
     12          1           0        2.926996   -0.740242   -1.536840
     13         29           0        0.486286    0.803915    0.118067
     14         17           0        0.492080    3.067210    0.155866
     15          8           0        0.430668    0.681832   -2.202189
     16          8           0        0.574984    0.589058    2.412320
     17          1           0        0.372146    1.386353    2.895817
     18          1           0        0.183534   -0.130319    2.901626
     19          1           0        0.370396    1.533446   -2.628365
     20          1           0       -0.025705    0.063846   -2.767845
     21          7           0       -2.232420   -2.024449    0.628994
     22          6           0       -2.589512    0.165873   -0.339826
     23          8           0       -1.560812    0.456977    0.213620
     24          8           0       -3.208246    1.027414   -1.088961
     25          1           0       -4.012493    0.698984   -1.493161
     26          1           0       -2.489860   -3.005548    0.607747
     27          1           0       -2.228611   -1.732804    1.601312
     28          1           0       -1.267548   -1.941189    0.295378
     29          6           0        1.639655   -1.731199   -0.251597
     30          7           0        2.502223    0.488246    0.076399
     31          8           0        0.551422   -1.260721    0.030650
     32          8           0        1.740227   -3.011073   -0.418548
     33          1           0        2.628144   -3.298304   -0.633200
     34          1           0        2.978172    1.207909   -0.444117
     35          1           0        2.806774    0.572159    1.036234
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4851957      0.2981143      0.2268752
 Leave Link  202 at Wed Mar 24 00:23:11 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1983.2068354917 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2667
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.29D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     181
 GePol: Fraction of low-weight points (<1% of avg)   =       6.79%
 GePol: Cavity surface area                          =    350.327 Ang**2
 GePol: Cavity volume                                =    365.700 Ang**3
 Leave Link  301 at Wed Mar 24 00:23:11 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  7.98D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   538   538   538   538   538 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Wed Mar 24 00:23:12 2021, MaxMem=   805306368 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Mar 24 00:23:12 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/jdb488/Gau-12300.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000282    0.000043    0.000165 Ang=   0.04 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Leave Link  401 at Wed Mar 24 00:23:15 2021, MaxMem=   805306368 cpu:         7.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21338667.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.22D-15 for   2665.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.81D-15 for   2140   1425.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.44D-15 for   2665.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.88D-09 for   2079   2040.
 Iteration    2 A*A^-1 deviation from unit magnitude is 4.88D-15 for   1332.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.40D-15 for   1587     22.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for   2497.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.80D-16 for   2659   1267.
 E= -2901.19653250627    
 DIIS: error= 7.46D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.19653250627     IErMin= 1 ErrMin= 7.46D-05
 ErrMax= 7.46D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-05 BMatP= 4.33D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.432 Goal=   None    Shift=    0.000
 Gap=     0.432 Goal=   None    Shift=    0.000
 RMSDP=3.86D-05 MaxDP=5.76D-03              OVMax= 5.89D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.66D-05    CP:  9.99D-01
 E= -2901.19654767682     Delta-E=       -0.000015170554 Rises=F Damp=F
 DIIS: error= 1.59D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.19654767682     IErMin= 2 ErrMin= 1.59D-05
 ErrMax= 1.59D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 4.33D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.126D+00 0.113D+01
 Coeff:     -0.126D+00 0.113D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.32D-06 MaxDP=2.62D-04 DE=-1.52D-05 OVMax= 1.44D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.61D-06    CP:  9.99D-01  1.06D+00
 E= -2901.19654817099     Delta-E=       -0.000000494168 Rises=F Damp=F
 DIIS: error= 1.04D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.19654817099     IErMin= 3 ErrMin= 1.04D-05
 ErrMax= 1.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-07 BMatP= 1.21D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.649D-01 0.476D+00 0.589D+00
 Coeff:     -0.649D-01 0.476D+00 0.589D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.11D-06 MaxDP=1.75D-04 DE=-4.94D-07 OVMax= 6.59D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.18D-07    CP:  9.99D-01  1.07D+00  9.10D-01
 E= -2901.19654824076     Delta-E=       -0.000000069774 Rises=F Damp=F
 DIIS: error= 3.62D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.19654824076     IErMin= 4 ErrMin= 3.62D-06
 ErrMax= 3.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-08 BMatP= 4.08D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.167D-02-0.264D-01 0.224D+00 0.804D+00
 Coeff:     -0.167D-02-0.264D-01 0.224D+00 0.804D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.85D-07 MaxDP=1.01D-04 DE=-6.98D-08 OVMax= 2.84D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.71D-07    CP:  9.99D-01  1.07D+00  9.68D-01  8.51D-01
 E= -2901.19654825176     Delta-E=       -0.000000011003 Rises=F Damp=F
 DIIS: error= 2.80D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.19654825176     IErMin= 5 ErrMin= 2.80D-06
 ErrMax= 2.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-09 BMatP= 4.55D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.346D-02-0.450D-01 0.692D-01 0.388D+00 0.585D+00
 Coeff:      0.346D-02-0.450D-01 0.692D-01 0.388D+00 0.585D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.45D-07 MaxDP=2.20D-05 DE=-1.10D-08 OVMax= 1.48D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.12D-07    CP:  9.99D-01  1.07D+00  9.79D-01  9.29D-01  8.88D-01
 E= -2901.19654825445     Delta-E=       -0.000000002689 Rises=F Damp=F
 DIIS: error= 2.66D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.19654825445     IErMin= 6 ErrMin= 2.66D-06
 ErrMax= 2.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 7.43D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-02-0.953D-02-0.125D-01-0.111D-01 0.159D+00 0.873D+00
 Coeff:      0.123D-02-0.953D-02-0.125D-01-0.111D-01 0.159D+00 0.873D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=7.94D-08 MaxDP=6.70D-06 DE=-2.69D-09 OVMax= 2.07D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.92D-08    CP:  9.99D-01  1.07D+00  9.84D-01  9.42D-01  9.57D-01
                    CP:  1.36D+00
 E= -2901.19654825680     Delta-E=       -0.000000002346 Rises=F Damp=F
 DIIS: error= 2.48D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.19654825680     IErMin= 7 ErrMin= 2.48D-06
 ErrMax= 2.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 1.77D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.701D-03 0.117D-01-0.275D-01-0.135D+00-0.132D+00 0.316D+00
 Coeff-Com:  0.968D+00
 Coeff:     -0.701D-03 0.117D-01-0.275D-01-0.135D+00-0.132D+00 0.316D+00
 Coeff:      0.968D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=8.61D-08 MaxDP=8.30D-06 DE=-2.35D-09 OVMax= 2.57D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.61D-08    CP:  9.99D-01  1.07D+00  9.86D-01  9.42D-01  1.04D+00
                    CP:  1.75D+00  1.92D+00
 E= -2901.19654825930     Delta-E=       -0.000000002502 Rises=F Damp=F
 DIIS: error= 2.16D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.19654825930     IErMin= 8 ErrMin= 2.16D-06
 ErrMax= 2.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 1.35D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.192D-02 0.191D-01-0.102D-02-0.687D-01-0.278D+00-0.856D+00
 Coeff-Com:  0.642D+00 0.154D+01
 Coeff:     -0.192D-02 0.191D-01-0.102D-02-0.687D-01-0.278D+00-0.856D+00
 Coeff:      0.642D+00 0.154D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.80D-07 MaxDP=1.85D-05 DE=-2.50D-09 OVMax= 5.77D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.83D-08    CP:  9.99D-01  1.07D+00  9.87D-01  9.48D-01  1.15D+00
                    CP:  2.50D+00  3.00D+00  3.00D+00
 E= -2901.19654826404     Delta-E=       -0.000000004738 Rises=F Damp=F
 DIIS: error= 1.59D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.19654826404     IErMin= 9 ErrMin= 1.59D-06
 ErrMax= 1.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-10 BMatP= 1.10D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.265D-03-0.317D-02 0.308D-01 0.123D+00-0.225D-02-0.862D+00
 Coeff-Com: -0.834D+00 0.865D+00 0.168D+01
 Coeff:     -0.265D-03-0.317D-02 0.308D-01 0.123D+00-0.225D-02-0.862D+00
 Coeff:     -0.834D+00 0.865D+00 0.168D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.92D-07 MaxDP=2.98D-05 DE=-4.74D-09 OVMax= 9.38D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.73D-07    CP:  9.99D-01  1.07D+00  9.89D-01  9.62D-01  1.28D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19654826901     Delta-E=       -0.000000004973 Rises=F Damp=F
 DIIS: error= 6.97D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.19654826901     IErMin=10 ErrMin= 6.97D-07
 ErrMax= 6.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-10 BMatP= 6.55D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-02-0.135D-01 0.173D-01 0.106D+00 0.162D+00 0.329D-01
 Coeff-Com: -0.809D+00-0.481D+00 0.943D+00 0.104D+01
 Coeff:      0.101D-02-0.135D-01 0.173D-01 0.106D+00 0.162D+00 0.329D-01
 Coeff:     -0.809D+00-0.481D+00 0.943D+00 0.104D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.96D-07 MaxDP=1.92D-05 DE=-4.97D-09 OVMax= 6.15D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.04D-07    CP:  9.99D-01  1.07D+00  9.93D-01  9.68D-01  1.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
 E= -2901.19654827034     Delta-E=       -0.000000001328 Rises=F Damp=F
 DIIS: error= 4.58D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.19654827034     IErMin=11 ErrMin= 4.58D-07
 ErrMax= 4.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-11 BMatP= 2.44D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.306D-03-0.314D-02 0.288D-03 0.934D-02 0.419D-01 0.129D+00
 Coeff-Com: -0.636D-01-0.264D+00-0.570D-02 0.246D+00 0.909D+00
 Coeff:      0.306D-03-0.314D-02 0.288D-03 0.934D-02 0.419D-01 0.129D+00
 Coeff:     -0.636D-01-0.264D+00-0.570D-02 0.246D+00 0.909D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.93D-08 MaxDP=4.20D-06 DE=-1.33D-09 OVMax= 1.18D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.34D-08    CP:  9.99D-01  1.07D+00  9.93D-01  9.66D-01  1.40D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.21D+00
 E= -2901.19654827044     Delta-E=       -0.000000000101 Rises=F Damp=F
 DIIS: error= 3.98D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.19654827044     IErMin=12 ErrMin= 3.98D-07
 ErrMax= 3.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-11 BMatP= 4.62D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.164D-03 0.251D-02-0.429D-02-0.241D-01-0.293D-01 0.337D-01
 Coeff-Com:  0.186D+00 0.368D-01-0.241D+00-0.185D+00 0.309D+00 0.915D+00
 Coeff:     -0.164D-03 0.251D-02-0.429D-02-0.241D-01-0.293D-01 0.337D-01
 Coeff:      0.186D+00 0.368D-01-0.241D+00-0.185D+00 0.309D+00 0.915D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.85D-08 MaxDP=2.35D-06 DE=-1.01D-10 OVMax= 5.90D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.61D-09    CP:  9.99D-01  1.07D+00  9.93D-01  9.67D-01  1.40D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.15D+00
                    CP:  1.29D+00  1.57D+00
 E= -2901.19654827056     Delta-E=       -0.000000000123 Rises=F Damp=F
 DIIS: error= 3.63D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.19654827056     IErMin=13 ErrMin= 3.63D-07
 ErrMax= 3.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-11 BMatP= 3.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-03 0.171D-02-0.640D-03-0.663D-02-0.229D-01-0.536D-01
 Coeff-Com:  0.495D-01 0.118D+00-0.191D-01-0.129D+00-0.376D+00 0.895D-01
 Coeff-Com:  0.135D+01
 Coeff:     -0.157D-03 0.171D-02-0.640D-03-0.663D-02-0.229D-01-0.536D-01
 Coeff:      0.495D-01 0.118D+00-0.191D-01-0.129D+00-0.376D+00 0.895D-01
 Coeff:      0.135D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.01D-08 MaxDP=2.81D-06 DE=-1.23D-10 OVMax= 6.53D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.19D-09    CP:  9.99D-01  1.07D+00  9.93D-01  9.68D-01  1.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.20D+00
                    CP:  1.37D+00  2.35D+00  2.05D+00
 E= -2901.19654827049     Delta-E=        0.000000000069 Rises=F Damp=F
 DIIS: error= 3.25D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2901.19654827056     IErMin=14 ErrMin= 3.25D-07
 ErrMax= 3.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 2.37D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.171D-03-0.324D-02 0.747D-02 0.388D-01 0.363D-01-0.100D+00
 Coeff-Com: -0.304D+00 0.165D-02 0.450D+00 0.256D+00-0.890D+00-0.171D+01
 Coeff-Com:  0.102D+01 0.220D+01
 Coeff:      0.171D-03-0.324D-02 0.747D-02 0.388D-01 0.363D-01-0.100D+00
 Coeff:     -0.304D+00 0.165D-02 0.450D+00 0.256D+00-0.890D+00-0.171D+01
 Coeff:      0.102D+01 0.220D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.63D-08 MaxDP=8.04D-06 DE= 6.91D-11 OVMax= 1.85D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.23D-08    CP:  9.99D-01  1.07D+00  9.94D-01  9.67D-01  1.42D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.30D+00
                    CP:  1.54D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19654827077     Delta-E=       -0.000000000278 Rises=F Damp=F
 DIIS: error= 2.04D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.19654827077     IErMin=15 ErrMin= 2.04D-07
 ErrMax= 2.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-12 BMatP= 1.92D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.197D-03-0.262D-02 0.312D-02 0.178D-01 0.335D-01 0.235D-01
 Coeff-Com: -0.138D+00-0.124D+00 0.161D+00 0.209D+00 0.723D-01-0.660D+00
 Coeff-Com: -0.893D+00 0.737D+00 0.156D+01
 Coeff:      0.197D-03-0.262D-02 0.312D-02 0.178D-01 0.335D-01 0.235D-01
 Coeff:     -0.138D+00-0.124D+00 0.161D+00 0.209D+00 0.723D-01-0.660D+00
 Coeff:     -0.893D+00 0.737D+00 0.156D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.70D-08 MaxDP=8.24D-06 DE=-2.78D-10 OVMax= 1.89D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.88D-08    CP:  9.99D-01  1.07D+00  9.94D-01  9.67D-01  1.43D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.41D+00
                    CP:  1.72D+00  3.00D+00  3.00D+00  3.00D+00  2.45D+00
 E= -2901.19654827082     Delta-E=       -0.000000000046 Rises=F Damp=F
 DIIS: error= 8.01D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.19654827082     IErMin=16 ErrMin= 8.01D-08
 ErrMax= 8.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-12 BMatP= 8.06D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.908D-05 0.142D-03-0.112D-02-0.532D-02-0.645D-03 0.363D-01
 Coeff-Com:  0.377D-01-0.328D-01-0.770D-01-0.596D-02 0.259D+00 0.263D+00
 Coeff-Com: -0.517D+00-0.380D+00 0.440D+00 0.983D+00
 Coeff:      0.908D-05 0.142D-03-0.112D-02-0.532D-02-0.645D-03 0.363D-01
 Coeff:      0.377D-01-0.328D-01-0.770D-01-0.596D-02 0.259D+00 0.263D+00
 Coeff:     -0.517D+00-0.380D+00 0.440D+00 0.983D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.71D-08 MaxDP=2.48D-06 DE=-4.64D-11 OVMax= 5.75D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.29D-09    CP:  9.99D-01  1.07D+00  9.94D-01  9.67D-01  1.44D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.44D+00
                    CP:  1.76D+00  3.00D+00  3.00D+00  3.00D+00  2.88D+00
                    CP:  1.29D+00
 E= -2901.19654827083     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 5.55D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.19654827083     IErMin=17 ErrMin= 5.55D-08
 ErrMax= 5.55D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-12 BMatP= 2.11D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.457D-04 0.696D-03-0.118D-02-0.621D-02-0.853D-02 0.781D-02
 Coeff-Com:  0.457D-01 0.178D-01-0.647D-01-0.520D-01 0.735D-01 0.247D+00
 Coeff-Com:  0.187D-01-0.297D+00-0.204D+00 0.334D+00 0.888D+00
 Coeff:     -0.457D-04 0.696D-03-0.118D-02-0.621D-02-0.853D-02 0.781D-02
 Coeff:      0.457D-01 0.178D-01-0.647D-01-0.520D-01 0.735D-01 0.247D+00
 Coeff:      0.187D-01-0.297D+00-0.204D+00 0.334D+00 0.888D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.21D-09 MaxDP=7.31D-07 DE=-9.09D-12 OVMax= 1.74D-06

 Error on total polarization charges =  0.01203
 SCF Done:  E(UBHandHLYP) =  -2901.19654827     A.U. after   17 cycles
            NFock= 17  Conv=0.52D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.896922283803D+03 PE=-1.081980630478D+04 EE= 3.038480637212D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Mar 24 00:44:00 2021, MaxMem=   805306368 cpu:      4969.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 Leave Link  701 at Wed Mar 24 00:44:09 2021, MaxMem=   805306368 cpu:        35.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Mar 24 00:44:09 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Mar 24 00:46:36 2021, MaxMem=   805306368 cpu:       586.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.61747880D+00-7.41450343D+00-2.99418308D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000003566    0.000020033   -0.000002358
      2        6           0.000017771    0.000016293    0.000009964
      3        1           0.000012393    0.000011510    0.000005221
      4        1          -0.000002293    0.000018385   -0.000001295
      5        1           0.000005193    0.000013027    0.000000890
      6        1           0.000007427    0.000013920   -0.000003268
      7        6          -0.000005854   -0.000016636    0.000000659
      8        6           0.000005203   -0.000014278    0.000005247
      9        1           0.000004905   -0.000022279    0.000002823
     10        1          -0.000000675   -0.000020884    0.000004039
     11        1           0.000001490   -0.000023642    0.000007325
     12        1           0.000002339   -0.000008763    0.000015664
     13       29          -0.000004445    0.000000552   -0.000008078
     14       17          -0.000014931   -0.000005255   -0.000008983
     15        8          -0.000010969    0.000007406   -0.000015295
     16        8          -0.000003061   -0.000017382   -0.000009632
     17        1          -0.000008319   -0.000016200   -0.000004738
     18        1          -0.000006187   -0.000002121   -0.000000199
     19        1          -0.000006805    0.000017019   -0.000005991
     20        1           0.000002825   -0.000002808    0.000005481
     21        7           0.000016482    0.000011680    0.000005101
     22        6          -0.000016337    0.000011840    0.000006343
     23        8          -0.000012655    0.000003807   -0.000014391
     24        8           0.000007089    0.000034415   -0.000003167
     25        1          -0.000001961    0.000006725   -0.000006178
     26        1           0.000005316   -0.000001412    0.000011092
     27        1           0.000003043    0.000002731   -0.000017936
     28        1          -0.000004703    0.000005603    0.000009489
     29        6          -0.000011086   -0.000006728    0.000004826
     30        7           0.000005596   -0.000000214    0.000000319
     31        8           0.000013113    0.000005855    0.000003551
     32        8           0.000011650   -0.000007159    0.000007139
     33        1           0.000004342   -0.000013673    0.000014629
     34        1          -0.000007389   -0.000007222   -0.000007327
     35        1          -0.000004943   -0.000014142   -0.000010965
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000034415 RMS     0.000010506
 Leave Link  716 at Wed Mar 24 00:46:36 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000022535 RMS     0.000005294
 Search for a local minimum.
 Step number  18 out of a maximum of  210
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .52941D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
                                                     11   12   13   14   15
                                                     16   17   18
 DE= -5.00D-07 DEPred=-1.85D-07 R= 2.70D+00
 Trust test= 2.70D+00 RLast= 1.65D-02 DXMaxT set to 1.03D-01
 ITU=  0  0  1 -1  1  1  1  0  0 -1  0  0  0  1  1  0  0  0
     Eigenvalues ---    0.00035   0.00069   0.00075   0.00101   0.00118
     Eigenvalues ---    0.00200   0.00227   0.00281   0.00326   0.00402
     Eigenvalues ---    0.00421   0.00514   0.00922   0.01088   0.01197
     Eigenvalues ---    0.01269   0.01338   0.01493   0.01558   0.02081
     Eigenvalues ---    0.02219   0.02305   0.02474   0.02866   0.03057
     Eigenvalues ---    0.03128   0.03242   0.03273   0.03834   0.03963
     Eigenvalues ---    0.04318   0.04387   0.04476   0.04686   0.04714
     Eigenvalues ---    0.04756   0.04838   0.04882   0.05119   0.05261
     Eigenvalues ---    0.05391   0.05740   0.05798   0.06021   0.06784
     Eigenvalues ---    0.07130   0.07571   0.09079   0.09342   0.09885
     Eigenvalues ---    0.10258   0.12255   0.13029   0.13248   0.13705
     Eigenvalues ---    0.13772   0.15089   0.15651   0.16312   0.16938
     Eigenvalues ---    0.17391   0.17825   0.18326   0.19037   0.20029
     Eigenvalues ---    0.21470   0.22239   0.24063   0.25594   0.29637
     Eigenvalues ---    0.30588   0.31448   0.32863   0.34005   0.35181
     Eigenvalues ---    0.35374   0.35638   0.35837   0.36075   0.36438
     Eigenvalues ---    0.36714   0.37199   0.39013   0.41400   0.45372
     Eigenvalues ---    0.46470   0.47625   0.48008   0.48521   0.50653
     Eigenvalues ---    0.55518   0.55828   0.57069   0.57245   0.57660
     Eigenvalues ---    0.58767   0.72255   0.82421   0.99442
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    18   17   16   15   14
 RFO step:  Lambda=-9.88657432D-09.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC= -1.79D-07 SmlDif=  1.00D-05
 RMS Error=  0.1497966399D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.25568   -0.32554    0.06039    0.00320    0.00626
 Iteration  1 RMS(Cart)=  0.00069033 RMS(Int)=  0.00000020
 Iteration  2 RMS(Cart)=  0.00000044 RMS(Int)=  0.00000003
 ITry= 1 IFail=0 DXMaxC= 2.71D-03 DCOld= 1.00D+10 DXMaxT= 1.03D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87506   0.00000   0.00000  -0.00001   0.00000   2.87506
    R2        2.04623   0.00001   0.00000   0.00001   0.00001   2.04625
    R3        2.04611   0.00000   0.00000   0.00000   0.00000   2.04611
    R4        2.04857   0.00000  -0.00001  -0.00001  -0.00001   2.04855
    R5        2.05049   0.00000   0.00001   0.00000   0.00000   2.05050
    R6        2.81507   0.00001   0.00000   0.00002   0.00002   2.81508
    R7        2.86463   0.00001   0.00003   0.00004   0.00007   2.86470
    R8        2.87668   0.00002   0.00000   0.00003   0.00003   2.87672
    R9        2.04999   0.00000   0.00000   0.00001   0.00001   2.04999
   R10        2.04688   0.00000   0.00000   0.00000   0.00000   2.04688
   R11        2.05035   0.00001   0.00000   0.00001   0.00001   2.05036
   R12        2.05498   0.00001   0.00000   0.00002   0.00002   2.05500
   R13        2.86281  -0.00001  -0.00002  -0.00001  -0.00004   2.86277
   R14        2.77364   0.00002  -0.00001   0.00003   0.00002   2.77366
   R15        4.27762   0.00000  -0.00003  -0.00004  -0.00007   4.27755
   R16        4.39197   0.00000   0.00015  -0.00022  -0.00006   4.39191
   R17        4.35770   0.00000  -0.00006   0.00016   0.00010   4.35781
   R18        3.92777   0.00001   0.00016   0.00011   0.00028   3.92805
   R19        3.85679   0.00000   0.00007   0.00003   0.00010   3.85689
   R20        3.90703   0.00000  -0.00008  -0.00004  -0.00012   3.90691
   R21        1.80318   0.00001   0.00000   0.00001   0.00001   1.80319
   R22        1.80283   0.00001   0.00000   0.00001   0.00001   1.80285
   R23        1.80327   0.00000   0.00000   0.00000   0.00000   1.80327
   R24        1.80284  -0.00001   0.00000  -0.00001  -0.00001   1.80283
   R25        1.91719   0.00001  -0.00001   0.00000  -0.00001   1.91719
   R26        1.91830   0.00002   0.00000   0.00002   0.00002   1.91833
   R27        1.93566   0.00001   0.00001   0.00002   0.00003   1.93570
   R28        2.27496   0.00002  -0.00001   0.00000  -0.00001   2.27495
   R29        2.45395   0.00001   0.00001   0.00002   0.00003   2.45398
   R30        1.81065   0.00001   0.00000   0.00000   0.00000   1.81065
   R31        2.30304   0.00002   0.00001   0.00002   0.00003   2.30306
   R32        2.44649   0.00001  -0.00002   0.00000  -0.00002   2.44647
   R33        1.90420   0.00000   0.00000   0.00000   0.00000   1.90420
   R34        1.90954   0.00001   0.00000   0.00001   0.00002   1.90955
   R35        1.80958   0.00001   0.00000   0.00001   0.00001   1.80959
    A1        1.91636   0.00000   0.00000   0.00003   0.00003   1.91639
    A2        1.92718  -0.00001   0.00000  -0.00003  -0.00003   1.92714
    A3        1.94231   0.00001   0.00004   0.00004   0.00008   1.94239
    A4        1.87536   0.00000  -0.00003  -0.00005  -0.00008   1.87529
    A5        1.90589   0.00000   0.00000   0.00001   0.00000   1.90590
    A6        1.89532   0.00000  -0.00001   0.00000  -0.00001   1.89531
    A7        1.92968  -0.00001  -0.00004  -0.00003  -0.00007   1.92961
    A8        1.93112   0.00000   0.00005   0.00005   0.00010   1.93122
    A9        1.97890   0.00000   0.00005  -0.00002   0.00003   1.97893
   A10        1.85998   0.00000  -0.00004  -0.00003  -0.00007   1.85991
   A11        1.88569   0.00000   0.00000   0.00006   0.00006   1.88575
   A12        1.87356  -0.00001  -0.00003  -0.00002  -0.00005   1.87350
   A13        1.94482   0.00000   0.00002  -0.00002   0.00000   1.94482
   A14        1.89761   0.00000   0.00001   0.00001   0.00002   1.89763
   A15        1.95701   0.00001  -0.00001   0.00002   0.00001   1.95702
   A16        1.89783   0.00000   0.00000   0.00002   0.00002   1.89785
   A17        1.89980   0.00000  -0.00001  -0.00003  -0.00003   1.89977
   A18        1.86422   0.00000   0.00000  -0.00001  -0.00001   1.86421
   A19        1.91145   0.00000   0.00001   0.00002   0.00002   1.91147
   A20        1.99456   0.00000  -0.00001  -0.00004  -0.00006   1.99450
   A21        1.97865   0.00000   0.00004   0.00001   0.00005   1.97869
   A22        1.82029   0.00000   0.00001   0.00002   0.00003   1.82032
   A23        1.87473   0.00000  -0.00002   0.00003   0.00001   1.87474
   A24        1.87410   0.00000  -0.00003  -0.00002  -0.00005   1.87405
   A25        1.64010   0.00000   0.00001  -0.00010  -0.00008   1.64002
   A26        1.64732   0.00000  -0.00016  -0.00001  -0.00017   1.64715
   A27        1.74025   0.00000  -0.00004  -0.00003  -0.00007   1.74018
   A28        1.72385   0.00000   0.00007   0.00000   0.00007   1.72392
   A29        1.58436   0.00000  -0.00005   0.00005   0.00000   1.58436
   A30        1.56593   0.00000   0.00002   0.00004   0.00006   1.56599
   A31        1.47675   0.00000  -0.00007   0.00006  -0.00001   1.47674
   A32        1.54739   0.00000   0.00006   0.00005   0.00011   1.54750
   A33        1.53870   0.00000   0.00002  -0.00011  -0.00009   1.53860
   A34        1.51858   0.00000   0.00022   0.00004   0.00026   1.51884
   A35        2.81756   0.00000  -0.00003   0.00003   0.00000   2.81756
   A36        1.43668   0.00000   0.00002   0.00005   0.00007   1.43675
   A37        1.38326   0.00000  -0.00005  -0.00002  -0.00006   1.38320
   A38        1.98288   0.00000  -0.00003  -0.00003  -0.00006   1.98281
   A39        2.26192   0.00000  -0.00010   0.00004  -0.00007   2.26186
   A40        1.85782   0.00000  -0.00001   0.00000  -0.00001   1.85781
   A41        2.00212   0.00000  -0.00008  -0.00010  -0.00019   2.00193
   A42        2.17093   0.00000   0.00030   0.00020   0.00051   2.17143
   A43        1.85765   0.00000   0.00003  -0.00003   0.00001   1.85766
   A44        1.92842   0.00000   0.00001   0.00003   0.00004   1.92846
   A45        1.94430   0.00001   0.00006   0.00005   0.00011   1.94442
   A46        1.96610  -0.00001  -0.00005  -0.00007  -0.00011   1.96599
   A47        1.87428   0.00000   0.00000   0.00000   0.00000   1.87428
   A48        1.88684   0.00000  -0.00004  -0.00006  -0.00010   1.88674
   A49        1.85988   0.00000   0.00002   0.00003   0.00005   1.85994
   A50        2.10547  -0.00001   0.00004   0.00003   0.00007   2.10554
   A51        2.06949  -0.00002  -0.00001  -0.00007  -0.00008   2.06941
   A52        2.10823   0.00002  -0.00003   0.00003   0.00000   2.10823
   A53        2.60769   0.00000   0.00013   0.00024   0.00037   2.60806
   A54        1.99971  -0.00002   0.00001  -0.00011  -0.00011   1.99961
   A55        2.10973   0.00000  -0.00002   0.00000  -0.00003   2.10970
   A56        2.10029   0.00000   0.00002   0.00000   0.00002   2.10032
   A57        2.07245   0.00000   0.00000   0.00000   0.00000   2.07245
   A58        1.95750   0.00000  -0.00006   0.00001  -0.00005   1.95745
   A59        1.92467   0.00000   0.00000   0.00002   0.00002   1.92469
   A60        1.92806   0.00000   0.00002  -0.00001   0.00001   1.92807
   A61        1.94618   0.00000   0.00008   0.00006   0.00014   1.94632
   A62        1.83948   0.00000  -0.00003  -0.00008  -0.00011   1.83937
   A63        1.86398   0.00000   0.00000  -0.00001  -0.00001   1.86397
   A64        2.00803   0.00000   0.00001   0.00003   0.00004   2.00807
   A65        1.97956   0.00001   0.00000   0.00001   0.00001   1.97957
   A66        3.11685   0.00000  -0.00006  -0.00003  -0.00009   3.11676
   A67        3.28742   0.00000  -0.00015  -0.00011  -0.00026   3.28717
   A68        3.10677   0.00000   0.00002  -0.00002   0.00000   3.10677
   A69        3.15656   0.00000  -0.00002   0.00008   0.00006   3.15663
    D1        1.03591   0.00000   0.00000   0.00014   0.00014   1.03605
    D2       -1.02057   0.00000   0.00004   0.00017   0.00020  -1.02036
    D3       -3.12659   0.00000   0.00000   0.00018   0.00018  -3.12641
    D4       -1.02884   0.00000   0.00003   0.00020   0.00023  -1.02861
    D5       -3.08532   0.00000   0.00007   0.00023   0.00030  -3.08502
    D6        1.09184   0.00000   0.00004   0.00024   0.00028   1.09212
    D7       -3.13503   0.00000   0.00002   0.00019   0.00021  -3.13482
    D8        1.09167   0.00000   0.00006   0.00022   0.00028   1.09195
    D9       -1.01435   0.00000   0.00003   0.00023   0.00026  -1.01409
   D10        1.17702   0.00000  -0.00027   0.00021  -0.00006   1.17696
   D11       -0.90483   0.00000  -0.00031   0.00014  -0.00017  -0.90500
   D12       -2.99382   0.00000  -0.00035   0.00011  -0.00024  -2.99406
   D13       -0.92164   0.00000  -0.00022   0.00024   0.00001  -0.92163
   D14       -3.00350   0.00000  -0.00027   0.00017  -0.00009  -3.00360
   D15        1.19070   0.00000  -0.00031   0.00014  -0.00017   1.19053
   D16       -2.93856   0.00001  -0.00019   0.00019   0.00000  -2.93856
   D17        1.26277   0.00000  -0.00023   0.00013  -0.00010   1.26267
   D18       -0.82622   0.00000  -0.00027   0.00010  -0.00017  -0.82639
   D19        2.05928   0.00000   0.00039   0.00004   0.00043   2.05971
   D20       -1.08300   0.00001   0.00038   0.00017   0.00055  -1.08244
   D21       -2.07876   0.00000   0.00037   0.00003   0.00040  -2.07836
   D22        1.06215   0.00001   0.00036   0.00016   0.00052   1.06267
   D23       -0.07897   0.00000   0.00031   0.00001   0.00032  -0.07865
   D24        3.06194   0.00000   0.00031   0.00014   0.00045   3.06238
   D25       -3.07054   0.00000   0.00009  -0.00005   0.00004  -3.07049
   D26       -1.03602   0.00000   0.00011  -0.00004   0.00006  -1.03595
   D27        1.11935   0.00000   0.00009  -0.00011  -0.00002   1.11933
   D28        1.12122   0.00000   0.00008  -0.00007   0.00001   1.12123
   D29       -3.12744   0.00000   0.00009  -0.00007   0.00003  -3.12742
   D30       -0.97207   0.00000   0.00007  -0.00013  -0.00006  -0.97213
   D31       -0.93605   0.00000   0.00009  -0.00008   0.00000  -0.93605
   D32        1.09847   0.00000   0.00010  -0.00008   0.00002   1.09849
   D33       -3.02935   0.00000   0.00008  -0.00014  -0.00006  -3.02941
   D34        2.46001   0.00000   0.00002  -0.00008  -0.00005   2.45995
   D35       -0.72270   0.00000   0.00005  -0.00005   0.00000  -0.72270
   D36       -1.73665   0.00000   0.00004  -0.00007  -0.00003  -1.73669
   D37        1.36383   0.00000   0.00007  -0.00005   0.00002   1.36385
   D38        0.24932   0.00000   0.00001  -0.00003  -0.00003   0.24929
   D39       -2.93339   0.00000   0.00003  -0.00001   0.00002  -2.93336
   D40       -2.63344   0.00000  -0.00025   0.00007  -0.00018  -2.63362
   D41        1.46946   0.00000  -0.00031  -0.00003  -0.00034   1.46913
   D42       -0.58695   0.00000  -0.00032  -0.00003  -0.00034  -0.58730
   D43        1.53565   0.00000  -0.00027   0.00002  -0.00025   1.53541
   D44       -0.64463   0.00000  -0.00033  -0.00008  -0.00040  -0.64503
   D45       -2.70104   0.00000  -0.00034  -0.00008  -0.00041  -2.70146
   D46       -0.41341   0.00000  -0.00026   0.00000  -0.00026  -0.41367
   D47       -2.59369   0.00000  -0.00032  -0.00010  -0.00042  -2.59411
   D48        1.63308   0.00000  -0.00033  -0.00010  -0.00043   1.63265
   D49       -0.05943   0.00000   0.00023  -0.00036  -0.00013  -0.05956
   D50       -2.49748   0.00000   0.00047  -0.00036   0.00011  -2.49737
   D51        1.68221   0.00000   0.00018  -0.00039  -0.00021   1.68200
   D52       -0.75585   0.00000   0.00043  -0.00039   0.00004  -0.75581
   D53       -1.78331   0.00000   0.00016  -0.00037  -0.00021  -1.78352
   D54        2.06182   0.00000   0.00040  -0.00036   0.00004   2.06186
   D55        3.11698   0.00000   0.00021  -0.00034  -0.00014   3.11685
   D56        0.67893   0.00000   0.00045  -0.00034   0.00011   0.67904
   D57        0.20815   0.00000   0.00030  -0.00043  -0.00013   0.20802
   D58        2.56573   0.00000   0.00061  -0.00030   0.00031   2.56604
   D59       -2.26944   0.00000   0.00057  -0.00043   0.00014  -2.26930
   D60        0.08814   0.00000   0.00088  -0.00030   0.00058   0.08872
   D61        0.26015   0.00000   0.00007  -0.00004   0.00003   0.26017
   D62        2.59568   0.00000   0.00040   0.00003   0.00044   2.59612
   D63       -1.47884   0.00000   0.00011  -0.00001   0.00009  -1.47874
   D64        0.85670   0.00000   0.00044   0.00006   0.00050   0.85720
   D65        1.98204   0.00000   0.00015  -0.00005   0.00010   1.98214
   D66       -1.96561   0.00000   0.00048   0.00003   0.00050  -1.96510
   D67       -2.91653   0.00000   0.00009  -0.00006   0.00003  -2.91650
   D68       -0.58099   0.00000   0.00042   0.00001   0.00044  -0.58055
   D69        1.78467   0.00000   0.00076   0.00059   0.00135   1.78602
   D70        0.14122   0.00000   0.00076   0.00068   0.00144   0.14266
   D71       -2.85408   0.00000   0.00060   0.00059   0.00119  -2.85289
   D72       -1.45466   0.00000   0.00085   0.00038   0.00124  -1.45342
   D73       -1.33282   0.00001   0.00082   0.00063   0.00144  -1.33138
   D74       -2.76124   0.00000   0.00037   0.00006   0.00042  -2.76082
   D75       -0.59287   0.00000   0.00038   0.00014   0.00052  -0.59236
   D76        1.42319   0.00000   0.00040   0.00011   0.00051   1.42370
   D77       -1.12107   0.00000   0.00038  -0.00003   0.00035  -1.12072
   D78        1.04730   0.00000   0.00039   0.00005   0.00044   1.04774
   D79        3.06336   0.00000   0.00041   0.00002   0.00043   3.06379
   D80        1.87864   0.00000   0.00053   0.00009   0.00061   1.87926
   D81       -2.23617   0.00000   0.00054   0.00017   0.00071  -2.23546
   D82       -0.22011   0.00000   0.00056   0.00014   0.00070  -0.21941
   D83        0.47782   0.00000   0.00027   0.00027   0.00054   0.47836
   D84        2.64619   0.00000   0.00028   0.00035   0.00063   2.64682
   D85       -1.62093   0.00000   0.00030   0.00032   0.00062  -1.62031
   D86        0.35492   0.00000   0.00031   0.00002   0.00033   0.35525
   D87        2.52329   0.00000   0.00032   0.00010   0.00042   2.52371
   D88       -1.74383   0.00000   0.00034   0.00007   0.00041  -1.74342
   D89        1.35815   0.00000  -0.00029   0.00000  -0.00029   1.35786
   D90       -1.77358   0.00000  -0.00030   0.00008  -0.00022  -1.77379
   D91        2.95542   0.00000  -0.00033   0.00004  -0.00029   2.95512
   D92       -0.22557   0.00000  -0.00032  -0.00004  -0.00036  -0.22593
   D93        1.82132   0.00001  -0.00067  -0.00035  -0.00101   1.82031
   D94       -1.31958   0.00001  -0.00066  -0.00048  -0.00114  -1.32072
   D95       -0.01026   0.00000   0.00000  -0.00014  -0.00014  -0.01040
   D96        3.13065   0.00000   0.00000  -0.00001  -0.00001   3.13064
   D97        0.04349   0.00000   0.00027   0.00005   0.00032   0.04381
   D98       -3.05763   0.00000   0.00024   0.00003   0.00026  -3.05737
   D99        0.04537   0.00000  -0.00004  -0.00005  -0.00009   0.04528
   D100      -3.13647   0.00000  -0.00002  -0.00002  -0.00004  -3.13651
         Item               Value     Threshold  Converged?
 Maximum Force            0.000023     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.002714     0.001800     NO 
 RMS     Displacement     0.000690     0.001200     YES
 Predicted change in Energy=-2.285205D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar 24 00:46:36 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.550337   -1.360813   -0.398212
      2          6           0        3.166706   -1.301538    0.231676
      3          1           0        4.890776   -2.387893   -0.439731
      4          1           0        5.262121   -0.806861    0.200840
      5          1           0        4.544921   -0.946261   -1.399850
      6          1           0        3.187112   -1.712861    1.235562
      7          6           0       -4.163527   -1.306948   -0.156823
      8          6           0       -2.858362   -0.750514    0.394811
      9          1           0       -4.079494   -1.541750   -1.212577
     10          1           0       -4.940960   -0.564102   -0.026368
     11          1           0       -4.486244   -2.195710    0.375334
     12          1           0       -2.954276   -0.594121    1.466684
     13         29           0       -0.449575    0.794463   -0.229682
     14         17           0       -0.394799    3.051745   -0.389283
     15          8           0       -0.431390    0.797139    2.094342
     16          8           0       -0.510273    0.458302   -2.510293
     17          1           0       -0.279241    1.222919   -3.032380
     18          1           0       -0.131349   -0.296271   -2.954349
     19          1           0       -0.354723    1.668824    2.474871
     20          1           0        0.000151    0.199268    2.699725
     21          7           0        2.199828   -2.126213   -0.545624
     22          6           0        2.601392    0.102807    0.310994
     23          8           0        1.588964    0.390524   -0.273358
     24          8           0        3.232318    0.986923    1.022756
     25          1           0        4.021513    0.659690    1.456513
     26          1           0        2.430397   -3.111154   -0.468137
     27          1           0        2.218003   -1.887076   -1.532023
     28          1           0        1.232787   -2.000105   -0.232296
     29          6           0       -1.674986   -1.686352    0.257713
     30          7           0       -2.473601    0.533237   -0.203733
     31          8           0       -0.570700   -1.259964   -0.032193
     32          8           0       -1.811764   -2.952217    0.492048
     33          1           0       -2.709984   -3.204503    0.707778
     34          1           0       -2.938151    1.292187    0.269095
     35          1           0       -2.761435    0.572298   -1.171575
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.521416   0.000000
     3  H    1.082828   2.145547   0.000000
     4  H    1.082756   2.153234   1.745820   0.000000
     5  H    1.084048   2.165080   1.766280   1.759550   0.000000
     6  H    2.156743   1.085076   2.482891   2.489407   3.062143
     7  C    8.717373   7.340523   9.122986   9.445679   8.804105
     8  C    7.475973   6.052412   7.964083   8.122995   7.620218
     9  H    8.670059   7.392631   9.043174   9.476475   8.646977
    10  H    9.531933   8.145223  10.008003  10.208497   9.592416
    11  H    9.107976   7.706350   9.414338   9.848348   9.288398
    12  H    7.770770   6.284274   8.270240   8.316056   8.036104
    13  Cu   5.447269   4.205183   6.220197   5.947525   5.417047
    14  Cl   6.627603   5.658709   7.584821   6.872978   6.434759
    15  O    5.973876   4.562923   6.700105   6.210816   6.325543
    16  O    5.777528   4.912800   6.446656   6.501646   5.362915
    17  H    6.077773   5.376011   6.818274   6.729072   5.535614
    18  H    5.439234   4.694516   5.993323   6.269404   4.970558
    19  H    6.441500   5.124006   7.243419   6.545928   6.771901
    20  H    5.721474   4.286112   6.361430   5.911433   6.226851
    21  N    2.476381   1.489678   2.705714   3.416948   2.760697
    22  C    2.538414   1.515934   3.465322   2.814091   2.793714
    23  O    3.442746   2.367996   4.318477   3.892387   3.434189
    24  O    3.044370   2.422223   4.034691   2.830779   3.365879
    25  H    2.793222   2.465225   3.693118   2.294906   3.318409
    26  H    2.750042   2.075236   2.564640   3.711598   3.166396
    27  H    2.646179   2.086511   2.930466   3.665560   2.513394
    28  H    3.382656   2.107916   3.684330   4.224567   3.666606
    29  C    6.268242   4.857031   6.639866   6.992867   6.479389
    30  N    7.277427   5.947188   7.926079   7.861356   7.271812
    31  O    5.135091   3.746940   5.591603   5.855032   5.304571
    32  O    6.618268   5.251448   6.790487   7.397784   6.928967
    33  H    7.571966   6.195437   7.730147   8.340271   7.885138
    34  H    7.972526   6.633106   8.679719   8.464935   7.987014
    35  H    7.602435   6.373636   8.237393   8.256091   7.465987
                    6          7          8          9         10
     6  H    0.000000
     7  C    7.492356   0.000000
     8  C    6.179056   1.522292   0.000000
     9  H    7.669826   1.084809   2.168159   0.000000
    10  H    8.305280   1.083163   2.132922   1.762104   0.000000
    11  H    7.736506   1.085004   2.176918   1.764814   1.740768
    12  H    6.246730   2.146202   1.087460   3.056559   2.485361
    13  Cu   4.653934   4.267866   2.929028   4.427222   4.696763
    14  Cl   6.178323   5.766763   4.597947   5.946006   5.820106
    15  O    4.486776   4.839811   3.342728   5.451127   5.165909
    16  O    5.693508   4.690544   3.926117   4.292274   5.181331
    17  H    6.232955   5.454973   4.721434   5.039544   5.827622
    18  H    5.529400   5.010597   4.342788   4.491419   5.637124
    19  H    5.051364   5.503455   4.055620   6.146461   5.681173
    20  H    3.994587   5.269229   3.792864   5.914454   5.694638
    21  N    2.078032   6.427647   5.325623   6.341633   7.328075
    22  C    2.120034   6.926066   5.526671   7.046991   7.579291
    23  O    3.042227   5.998845   4.639734   6.061950   6.603955
    24  O    2.708535   7.832737   6.364698   8.053167   8.385035
    25  H    2.524686   8.571195   7.102715   8.808898   9.166380
    26  H    2.330329   6.843384   5.855619   6.737648   7.811501
    27  H    2.937525   6.553751   5.547427   6.315043   7.434246
    28  H    2.460996   5.441173   4.323453   5.421381   6.341898
    29  C    4.959525   2.551200   1.514915   2.822113   3.465073
    30  N    6.257810   2.498866   1.467757   2.811091   2.706192
    31  O    3.991675   3.595295   2.382283   3.712727   4.425317
    32  O    5.203612   2.942572   2.439738   3.168243   3.970355
    33  H    6.105677   2.541857   2.478311   2.885839   3.533828
    34  H    6.890807   2.904902   2.048121   3.395470   2.746698
    35  H    6.811862   2.554829   2.052508   2.491618   2.711685
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.470437   0.000000
    13  Cu   5.059830   3.328566   0.000000
    14  Cl   6.697786   4.825750   2.263580   0.000000
    15  O    5.324845   2.948646   2.324097   3.354546   0.000000
    16  O    5.583813   4.785090   2.306052   3.352308   4.617760
    17  H    6.403000   5.540669   2.840370   3.216197   5.146622
    18  H    5.801704   5.253871   2.952080   4.225894   5.174442
    19  H    6.034248   3.590966   2.843960   3.180794   0.954209
    20  H    5.591642   3.298257   3.022902   4.223101   0.954026
    21  N    6.749560   5.741209   3.955946   5.793771   4.736953
    22  C    7.451302   5.717234   3.174762   4.261899   3.586111
    23  O    6.634573   4.963698   2.078633   3.321273   3.138976
    24  O    8.374038   6.400837   3.893838   4.406055   3.821920
    25  H    9.039037   7.087578   4.780381   5.350953   4.500451
    26  H    7.027760   6.250895   4.858492   6.780065   5.480044
    27  H    6.977120   6.116898   4.000340   5.703029   5.232095
    28  H    5.754545   4.732316   3.261895   5.309884   4.000913
    29  C    2.859450   2.071512   2.809560   4.950459   3.329785
    30  N    3.439942   2.071780   2.040979   3.270891   3.085679
    31  O    4.046379   2.893339   2.067448   4.330044   2.961964
    32  O    2.781864   2.795687   4.051428   6.231541   4.304701
    33  H    2.069609   2.729416   4.688284   6.760493   4.809126
    34  H    3.817500   2.234421   2.586411   3.161984   3.140136
    35  H    3.609676   2.891042   2.506236   3.515765   4.018193
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954248   0.000000
    18  H    0.954017   1.528365   0.000000
    19  H    5.132390   5.525788   5.778228   0.000000
    20  H    5.241367   5.829489   5.677271   1.528427   0.000000
    21  N    4.228982   4.852465   3.819035   5.481919   4.558370
    22  C    4.215269   4.553114   4.276634   3.984142   3.532958
    23  O    3.068431   3.434424   3.258661   3.600657   3.376407
    24  O    5.173863   5.369437   5.364531   3.929439   3.725524
    25  H    6.026042   6.242104   6.133174   4.605089   4.234255
    26  H    5.055586   5.718537   4.546136   6.266290   5.186554
    27  H    3.728444   4.261381   3.173819   5.942941   5.213386
    28  H    3.777736   4.529302   3.489052   4.828041   3.866960
    29  C    3.690251   4.608326   3.825242   4.232740   3.510708
    30  N    3.029933   3.645836   3.706766   3.599183   3.828975
    31  O    3.016134   3.905223   3.108171   3.861323   3.149382
    32  O    4.726476   5.674679   4.664279   5.235320   4.253086
    33  H    5.348911   6.284851   5.340257   5.693785   4.785222
    34  H    3.783511   4.239615   4.559817   3.417807   3.966870
    35  H    2.621621   3.169730   3.293941   4.504575   4.769955
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.421483   0.000000
    23  O    2.604083   1.203852   0.000000
    24  O    3.635584   1.298589   2.176284   0.000000
    25  H    3.884372   1.907636   2.997031   0.958152   0.000000
    26  H    1.014532   3.311470   3.606619   4.433968   4.522742
    27  H    1.015135   2.739222   2.677198   3.976883   4.320880
    28  H    1.024327   2.567194   2.417365   3.807310   4.207562
    29  C    3.981584   4.635875   3.904973   5.640330   6.276235
    30  N    5.387996   5.119156   4.065667   5.853854   6.705140
    31  O    2.947851   3.469451   2.728813   4.541405   5.195164
    32  O    4.225153   5.370466   4.829567   6.421934   6.928433
    33  H    5.180732   6.269486   5.689270   7.278613   7.797797
    34  H    6.224794   5.665944   4.647798   6.223815   7.088508
    35  H    5.682245   5.583757   4.445875   6.396254   7.274810
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.635644   0.000000
    28  H    1.650552   1.634845   0.000000
    29  C    4.405802   4.289383   2.965416   0.000000
    30  N    6.115610   5.443658   4.489537   2.403599   0.000000
    31  O    3.552962   3.227945   1.959698   1.218729   2.620310
    32  O    4.352373   4.633619   3.271160   1.294619   3.615319
    33  H    5.273993   5.571120   4.228446   1.891709   3.854533
    34  H    6.982423   6.319626   5.337350   3.235338   1.007660
    35  H    6.404511   5.565361   4.842862   2.885261   1.010491
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.163052   0.000000
    33  H    2.984179   0.957594   0.000000
    34  H    3.494148   4.396979   4.523795   0.000000
    35  H    3.074848   4.011449   4.218867   1.620184   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.92D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.564249   -1.204995    0.475424
      2          6           0       -3.189725   -1.216625   -0.176691
      3          1           0       -4.930422   -2.218907    0.577480
      4          1           0       -5.270897   -0.665296   -0.142423
      5          1           0       -4.532213   -0.737435    1.452932
      6          1           0       -3.236694   -1.680683   -1.156403
      7          6           0        4.143164   -1.396622    0.105500
      8          6           0        2.844225   -0.836068   -0.456559
      9          1           0        4.069864   -1.571946    1.173535
     10          1           0        4.937371   -0.682872   -0.076262
     11          1           0        4.434307   -2.321023   -0.382303
     12          1           0        2.927117   -0.740195   -1.536608
     13         29           0        0.486401    0.803970    0.118024
     14         17           0        0.492537    3.067227    0.155795
     15          8           0        0.431391    0.682064   -2.202222
     16          8           0        0.574594    0.589523    2.412389
     17          1           0        0.371725    1.387016    2.895542
     18          1           0        0.183390   -0.129686    2.902130
     19          1           0        0.371250    1.533743   -2.628298
     20          1           0       -0.025020    0.064205   -2.767999
     21          7           0       -2.232267   -2.023771    0.630111
     22          6           0       -2.589627    0.165839   -0.340191
     23          8           0       -1.560948    0.457480    0.213005
     24          8           0       -3.208709    1.026884   -1.089637
     25          1           0       -4.012888    0.697948   -1.493560
     26          1           0       -2.489421   -3.004954    0.609475
     27          1           0       -2.228589   -1.731499    1.602255
     28          1           0       -1.267386   -1.940543    0.296457
     29          6           0        1.639378   -1.731277   -0.251832
     30          7           0        2.502330    0.487837    0.077011
     31          8           0        0.551226   -1.260606    0.030469
     32          8           0        1.739649   -3.011116   -0.419152
     33          1           0        2.627508   -3.298511   -0.633853
     34          1           0        2.978778    1.207583   -0.442932
     35          1           0        2.806410    0.571233    1.037049
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4851620      0.2981033      0.2268743
 Leave Link  202 at Wed Mar 24 00:46:36 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1983.1850248982 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2668
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.17D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     182
 GePol: Fraction of low-weight points (<1% of avg)   =       6.82%
 GePol: Cavity surface area                          =    350.324 Ang**2
 GePol: Cavity volume                                =    365.701 Ang**3
 Leave Link  301 at Wed Mar 24 00:46:36 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  7.99D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   538   538   538   538   538 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Wed Mar 24 00:46:37 2021, MaxMem=   805306368 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Mar 24 00:46:37 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/jdb488/Gau-12300.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000037    0.000020    0.000038 Ang=   0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Leave Link  401 at Wed Mar 24 00:46:38 2021, MaxMem=   805306368 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21354672.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.33D-15 for   2650.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.40D-15 for   1947   1143.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.00D-15 for   2650.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.27D-08 for   2490   2358.
 Iteration    2 A*A^-1 deviation from unit magnitude is 7.33D-15 for    667.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.05D-15 for   2297    367.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    663.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.47D-16 for    638     83.
 E= -2901.19654685938    
 DIIS: error= 2.33D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.19654685938     IErMin= 1 ErrMin= 2.33D-05
 ErrMax= 2.33D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-06 BMatP= 4.30D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.432 Goal=   None    Shift=    0.000
 Gap=     0.432 Goal=   None    Shift=    0.000
 RMSDP=1.31D-05 MaxDP=2.19D-03              OVMax= 1.95D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.23D-05    CP:  1.00D+00
 E= -2901.19654833441     Delta-E=       -0.000001475028 Rises=F Damp=F
 DIIS: error= 4.77D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.19654833441     IErMin= 2 ErrMin= 4.77D-06
 ErrMax= 4.77D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 4.30D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D+00 0.112D+01
 Coeff:     -0.121D+00 0.112D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.44D-06 MaxDP=1.34D-04 DE=-1.48D-06 OVMax= 4.67D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.11D-06    CP:  1.00D+00  1.07D+00
 E= -2901.19654838035     Delta-E=       -0.000000045946 Rises=F Damp=F
 DIIS: error= 2.64D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.19654838035     IErMin= 3 ErrMin= 2.64D-06
 ErrMax= 2.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-08 BMatP= 1.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.648D-01 0.488D+00 0.576D+00
 Coeff:     -0.648D-01 0.488D+00 0.576D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.80D-07 MaxDP=6.53D-05 DE=-4.59D-08 OVMax= 1.75D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.02D-07    CP:  1.00D+00  1.08D+00  9.02D-01
 E= -2901.19654838772     Delta-E=       -0.000000007372 Rises=F Damp=F
 DIIS: error= 1.53D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.19654838772     IErMin= 4 ErrMin= 1.53D-06
 ErrMax= 1.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-09 BMatP= 4.31D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.464D-03-0.348D-01 0.192D+00 0.843D+00
 Coeff:     -0.464D-03-0.348D-01 0.192D+00 0.843D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.51D-07 MaxDP=2.95D-05 DE=-7.37D-09 OVMax= 9.99D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.12D-07    CP:  1.00D+00  1.08D+00  9.67D-01  8.71D-01
 E= -2901.19654838901     Delta-E=       -0.000000001286 Rises=F Damp=F
 DIIS: error= 1.36D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.19654838901     IErMin= 5 ErrMin= 1.36D-06
 ErrMax= 1.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-10 BMatP= 3.73D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.359D-02-0.465D-01 0.591D-01 0.410D+00 0.574D+00
 Coeff:      0.359D-02-0.465D-01 0.591D-01 0.410D+00 0.574D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.43D-08 MaxDP=6.23D-06 DE=-1.29D-09 OVMax= 5.95D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.49D-08    CP:  1.00D+00  1.08D+00  9.79D-01  9.42D-01  9.29D-01
 E= -2901.19654838927     Delta-E=       -0.000000000258 Rises=F Damp=F
 DIIS: error= 1.30D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.19654838927     IErMin= 6 ErrMin= 1.30D-06
 ErrMax= 1.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-10 BMatP= 7.89D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.813D-03-0.315D-02-0.248D-01-0.847D-01 0.105D+00 0.101D+01
 Coeff:      0.813D-03-0.315D-02-0.248D-01-0.847D-01 0.105D+00 0.101D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.43D-08 MaxDP=3.66D-06 DE=-2.58D-10 OVMax= 9.87D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.34D-08    CP:  1.00D+00  1.08D+00  9.85D-01  9.56D-01  1.07D+00
                    CP:  1.50D+00
 E= -2901.19654838971     Delta-E=       -0.000000000442 Rises=F Damp=F
 DIIS: error= 1.18D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.19654838971     IErMin= 7 ErrMin= 1.18D-06
 ErrMax= 1.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 2.57D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-02 0.232D-01-0.359D-01-0.230D+00-0.257D+00 0.247D+00
 Coeff-Com:  0.126D+01
 Coeff:     -0.162D-02 0.232D-01-0.359D-01-0.230D+00-0.257D+00 0.247D+00
 Coeff:      0.126D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.59D-08 MaxDP=5.47D-06 DE=-4.42D-10 OVMax= 1.46D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.67D-08    CP:  1.00D+00  1.08D+00  9.88D-01  9.60D-01  1.23D+00
                    CP:  2.23D+00  2.23D+00
 E= -2901.19654839023     Delta-E=       -0.000000000524 Rises=F Damp=F
 DIIS: error= 9.75D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.19654839023     IErMin= 8 ErrMin= 9.75D-07
 ErrMax= 9.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-10 BMatP= 1.99D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.213D-02 0.200D-01 0.859D-02-0.419D-01-0.321D+00-0.116D+01
 Coeff-Com:  0.898D+00 0.160D+01
 Coeff:     -0.213D-02 0.200D-01 0.859D-02-0.419D-01-0.321D+00-0.116D+01
 Coeff:      0.898D+00 0.160D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=8.99D-08 MaxDP=1.10D-05 DE=-5.24D-10 OVMax= 2.93D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.12D-08    CP:  1.00D+00  1.08D+00  9.91D-01  9.71D-01  1.45D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19654839100     Delta-E=       -0.000000000769 Rises=F Damp=F
 DIIS: error= 6.08D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.19654839100     IErMin= 9 ErrMin= 6.08D-07
 ErrMax= 6.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-11 BMatP= 1.55D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.140D-03-0.557D-02 0.349D-01 0.163D+00-0.466D-02-0.100D+01
 Coeff-Com: -0.505D+00 0.114D+01 0.118D+01
 Coeff:     -0.140D-03-0.557D-02 0.349D-01 0.163D+00-0.466D-02-0.100D+01
 Coeff:     -0.505D+00 0.114D+01 0.118D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=9.53D-08 MaxDP=1.15D-05 DE=-7.69D-10 OVMax= 3.04D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.40D-08    CP:  1.00D+00  1.08D+00  9.94D-01  9.90D-01  1.62D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.60D+00
 E= -2901.19654839159     Delta-E=       -0.000000000583 Rises=F Damp=F
 DIIS: error= 2.36D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.19654839159     IErMin=10 ErrMin= 2.36D-07
 ErrMax= 2.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-11 BMatP= 8.46D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.986D-03-0.133D-01 0.150D-01 0.109D+00 0.150D+00 0.175D-01
 Coeff-Com: -0.699D+00-0.164D+00 0.641D+00 0.943D+00
 Coeff:      0.986D-03-0.133D-01 0.150D-01 0.109D+00 0.150D+00 0.175D-01
 Coeff:     -0.699D+00-0.164D+00 0.641D+00 0.943D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.29D-08 MaxDP=5.98D-06 DE=-5.83D-10 OVMax= 1.56D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.54D-08    CP:  1.00D+00  1.08D+00  9.97D-01  9.98D-01  1.70D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
 E= -2901.19654839166     Delta-E=       -0.000000000074 Rises=F Damp=F
 DIIS: error= 1.80D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.19654839166     IErMin=11 ErrMin= 1.80D-07
 ErrMax= 1.80D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-12 BMatP= 2.78D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.264D-03-0.247D-02-0.134D-02 0.132D-02 0.366D-01 0.153D+00
 Coeff-Com: -0.792D-01-0.220D+00-0.229D-01 0.203D+00 0.931D+00
 Coeff:      0.264D-03-0.247D-02-0.134D-02 0.132D-02 0.366D-01 0.153D+00
 Coeff:     -0.792D-01-0.220D+00-0.229D-01 0.203D+00 0.931D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.19D-08 MaxDP=1.30D-06 DE=-7.37D-11 OVMax= 3.62D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.71D-09    CP:  1.00D+00  1.08D+00  9.98D-01  9.95D-01  1.73D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  1.36D+00
 E= -2901.19654839172     Delta-E=       -0.000000000063 Rises=F Damp=F
 DIIS: error= 1.63D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.19654839172     IErMin=12 ErrMin= 1.63D-07
 ErrMax= 1.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-12 BMatP= 6.30D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.212D-03 0.313D-02-0.447D-02-0.296D-01-0.332D-01 0.360D-01
 Coeff-Com:  0.168D+00-0.131D-01-0.176D+00-0.197D+00 0.248D+00 0.999D+00
 Coeff:     -0.212D-03 0.313D-02-0.447D-02-0.296D-01-0.332D-01 0.360D-01
 Coeff:      0.168D+00-0.131D-01-0.176D+00-0.197D+00 0.248D+00 0.999D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=6.69D-09 MaxDP=9.20D-07 DE=-6.28D-11 OVMax= 2.29D-06

 Error on total polarization charges =  0.01204
 SCF Done:  E(UBHandHLYP) =  -2901.19654839     A.U. after   12 cycles
            NFock= 12  Conv=0.67D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.896921973478D+03 PE=-1.081976179125D+04 EE= 3.038458244483D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Mar 24 01:01:24 2021, MaxMem=   805306368 cpu:      3535.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 Leave Link  701 at Wed Mar 24 01:01:33 2021, MaxMem=   805306368 cpu:        34.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Mar 24 01:01:33 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Mar 24 01:04:00 2021, MaxMem=   805306368 cpu:       585.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.61673433D+00-7.41466826D+00-2.96419851D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000112    0.000017570   -0.000001473
      2        6           0.000004247    0.000013689    0.000001921
      3        1           0.000007650    0.000013263    0.000004393
      4        1          -0.000001481    0.000019700   -0.000002561
      5        1           0.000001590    0.000013166   -0.000000584
      6        1           0.000005904    0.000018374    0.000000629
      7        6          -0.000003334   -0.000015010    0.000003281
      8        6           0.000000578   -0.000010734    0.000003296
      9        1           0.000004066   -0.000019836    0.000004372
     10        1          -0.000000011   -0.000019972    0.000002861
     11        1           0.000003724   -0.000019001    0.000008945
     12        1           0.000001832   -0.000006882    0.000007028
     13       29          -0.000005800   -0.000002253   -0.000004361
     14       17          -0.000014384   -0.000002743   -0.000010314
     15        8          -0.000006800    0.000006003   -0.000006555
     16        8          -0.000005654   -0.000013740   -0.000005773
     17        1          -0.000008140   -0.000014588   -0.000006186
     18        1          -0.000004550   -0.000005473   -0.000001078
     19        1          -0.000007922    0.000013225   -0.000008338
     20        1           0.000001234    0.000001158   -0.000000414
     21        7           0.000003769    0.000010322    0.000007413
     22        6          -0.000000457    0.000011904    0.000001007
     23        8          -0.000011890    0.000001461   -0.000009105
     24        8          -0.000000550    0.000022556   -0.000003152
     25        1          -0.000001618    0.000015248   -0.000004050
     26        1           0.000010572    0.000001858    0.000008720
     27        1           0.000007466    0.000001955   -0.000005866
     28        1           0.000001943    0.000004327    0.000004727
     29        6           0.000002056   -0.000005466    0.000003271
     30        7          -0.000000547   -0.000005722   -0.000002922
     31        8           0.000009896   -0.000000336    0.000002129
     32        8           0.000009888   -0.000009172    0.000009257
     33        1           0.000008773   -0.000011752    0.000010855
     34        1          -0.000006164   -0.000008343   -0.000005349
     35        1          -0.000005774   -0.000014753   -0.000006027
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000022556 RMS     0.000008608
 Leave Link  716 at Wed Mar 24 01:04:00 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000011424 RMS     0.000002589
 Search for a local minimum.
 Step number  19 out of a maximum of  210
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .25892D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
                                                     11   12   13   14   15
                                                     16   17   18   19
 DE= -1.21D-07 DEPred=-2.29D-08 R= 5.29D+00
 Trust test= 5.29D+00 RLast= 4.62D-03 DXMaxT set to 1.03D-01
 ITU=  0  0  0  1 -1  1  1  1  0  0 -1  0  0  0  1  1  0  0  0
     Eigenvalues ---    0.00032   0.00069   0.00075   0.00092   0.00120
     Eigenvalues ---    0.00202   0.00226   0.00280   0.00327   0.00400
     Eigenvalues ---    0.00426   0.00530   0.00923   0.01091   0.01217
     Eigenvalues ---    0.01301   0.01333   0.01494   0.01570   0.02093
     Eigenvalues ---    0.02199   0.02288   0.02469   0.02850   0.03031
     Eigenvalues ---    0.03123   0.03221   0.03264   0.03832   0.03962
     Eigenvalues ---    0.04272   0.04386   0.04469   0.04663   0.04703
     Eigenvalues ---    0.04759   0.04838   0.04885   0.05122   0.05249
     Eigenvalues ---    0.05374   0.05729   0.05802   0.06038   0.06956
     Eigenvalues ---    0.07086   0.07607   0.09148   0.09354   0.09862
     Eigenvalues ---    0.10454   0.12371   0.13084   0.13246   0.13715
     Eigenvalues ---    0.13824   0.15068   0.15661   0.16317   0.16957
     Eigenvalues ---    0.17176   0.17761   0.18367   0.18992   0.19885
     Eigenvalues ---    0.21471   0.22440   0.24134   0.25455   0.29698
     Eigenvalues ---    0.30564   0.31524   0.32844   0.33953   0.35213
     Eigenvalues ---    0.35378   0.35635   0.35838   0.36014   0.36193
     Eigenvalues ---    0.36598   0.36767   0.38671   0.41304   0.45377
     Eigenvalues ---    0.46466   0.47076   0.47911   0.48467   0.50743
     Eigenvalues ---    0.55501   0.55798   0.57068   0.57209   0.57544
     Eigenvalues ---    0.57982   0.71303   0.81601   0.98381
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18   17   16   15
 RFO step:  Lambda=-2.36679563D-09.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  1.65D-06 SmlDif=  1.00D-05
 RMS Error=  0.6942994893D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.11175    0.02972   -0.34302    0.19202    0.00953
 Iteration  1 RMS(Cart)=  0.00025481 RMS(Int)=  0.00000005
 Iteration  2 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000004
 ITry= 1 IFail=0 DXMaxC= 1.04D-03 DCOld= 1.00D+10 DXMaxT= 1.03D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87506   0.00000   0.00000   0.00000  -0.00001   2.87505
    R2        2.04625   0.00000   0.00001   0.00000   0.00001   2.04626
    R3        2.04611   0.00000   0.00000   0.00000   0.00000   2.04611
    R4        2.04855   0.00000   0.00000   0.00000   0.00000   2.04855
    R5        2.05050   0.00000   0.00000  -0.00001   0.00000   2.05050
    R6        2.81508   0.00000   0.00001   0.00000   0.00000   2.81509
    R7        2.86470   0.00000   0.00001   0.00000   0.00001   2.86471
    R8        2.87672   0.00001   0.00001   0.00000   0.00001   2.87673
    R9        2.04999   0.00000   0.00000   0.00000   0.00000   2.04999
   R10        2.04688   0.00000   0.00000   0.00000   0.00000   2.04688
   R11        2.05036   0.00000   0.00000   0.00001   0.00001   2.05037
   R12        2.05500   0.00001   0.00001   0.00001   0.00001   2.05501
   R13        2.86277   0.00000   0.00000   0.00001   0.00001   2.86278
   R14        2.77366   0.00001   0.00001   0.00001   0.00002   2.77368
   R15        4.27755   0.00000  -0.00002   0.00000  -0.00002   4.27753
   R16        4.39191   0.00000   0.00008  -0.00002   0.00006   4.39197
   R17        4.35781   0.00000   0.00005   0.00001   0.00007   4.35787
   R18        3.92805   0.00000   0.00002   0.00005   0.00007   3.92812
   R19        3.85689   0.00000  -0.00001   0.00000  -0.00001   3.85688
   R20        3.90691   0.00000   0.00001  -0.00001   0.00000   3.90691
   R21        1.80319   0.00001   0.00000   0.00000   0.00001   1.80320
   R22        1.80285   0.00001   0.00001   0.00000   0.00001   1.80286
   R23        1.80327   0.00000   0.00000   0.00000   0.00000   1.80326
   R24        1.80283   0.00000   0.00000   0.00000  -0.00001   1.80283
   R25        1.91719   0.00001   0.00000   0.00001   0.00001   1.91719
   R26        1.91833   0.00001   0.00001   0.00001   0.00001   1.91834
   R27        1.93570   0.00000   0.00001   0.00001   0.00002   1.93571
   R28        2.27495   0.00001   0.00000   0.00001   0.00001   2.27496
   R29        2.45398   0.00001   0.00001   0.00001   0.00002   2.45399
   R30        1.81065   0.00000   0.00000   0.00001   0.00001   1.81065
   R31        2.30306   0.00001   0.00001   0.00001   0.00001   2.30308
   R32        2.44647   0.00001   0.00000   0.00000   0.00000   2.44647
   R33        1.90420   0.00000   0.00000   0.00000   0.00000   1.90420
   R34        1.90955   0.00000   0.00001   0.00000   0.00001   1.90956
   R35        1.80959   0.00000   0.00000   0.00000   0.00000   1.80959
    A1        1.91639   0.00000   0.00000   0.00000   0.00000   1.91638
    A2        1.92714   0.00000   0.00000  -0.00002  -0.00001   1.92713
    A3        1.94239   0.00000   0.00002   0.00001   0.00003   1.94241
    A4        1.87529   0.00000  -0.00002   0.00000  -0.00002   1.87527
    A5        1.90590   0.00000   0.00000   0.00001   0.00001   1.90591
    A6        1.89531   0.00000   0.00000  -0.00001  -0.00001   1.89530
    A7        1.92961   0.00000  -0.00002  -0.00001  -0.00003   1.92959
    A8        1.93122   0.00000   0.00000   0.00001   0.00001   1.93123
    A9        1.97893   0.00000   0.00003   0.00000   0.00003   1.97896
   A10        1.85991   0.00000   0.00000  -0.00001  -0.00001   1.85990
   A11        1.88575   0.00000  -0.00001  -0.00001  -0.00002   1.88574
   A12        1.87350   0.00000  -0.00001   0.00002   0.00001   1.87351
   A13        1.94482   0.00000   0.00000  -0.00001  -0.00001   1.94481
   A14        1.89763   0.00000   0.00000   0.00000   0.00001   1.89764
   A15        1.95702   0.00000   0.00000   0.00001   0.00001   1.95703
   A16        1.89785   0.00000   0.00000   0.00000   0.00000   1.89785
   A17        1.89977   0.00000  -0.00001   0.00000  -0.00001   1.89976
   A18        1.86421   0.00000   0.00000   0.00000   0.00000   1.86420
   A19        1.91147   0.00000   0.00002   0.00000   0.00002   1.91150
   A20        1.99450   0.00000   0.00001   0.00001   0.00002   1.99452
   A21        1.97869   0.00000   0.00001   0.00000   0.00001   1.97870
   A22        1.82032   0.00000  -0.00001   0.00000  -0.00002   1.82030
   A23        1.87474   0.00000  -0.00001   0.00000  -0.00001   1.87473
   A24        1.87405   0.00000  -0.00002  -0.00001  -0.00003   1.87402
   A25        1.64002   0.00000   0.00000  -0.00005  -0.00005   1.63997
   A26        1.64715   0.00000   0.00001   0.00004   0.00005   1.64720
   A27        1.74018   0.00000  -0.00001   0.00000  -0.00001   1.74017
   A28        1.72392   0.00000   0.00002   0.00000   0.00003   1.72395
   A29        1.58436   0.00000   0.00005  -0.00006  -0.00002   1.58434
   A30        1.56599   0.00000  -0.00005   0.00000  -0.00005   1.56594
   A31        1.47674   0.00000  -0.00008   0.00006  -0.00002   1.47672
   A32        1.54750   0.00000   0.00002   0.00007   0.00009   1.54759
   A33        1.53860   0.00000  -0.00002  -0.00001  -0.00003   1.53857
   A34        1.51884   0.00000   0.00006  -0.00005   0.00001   1.51886
   A35        2.81756   0.00000  -0.00001   0.00000  -0.00001   2.81756
   A36        1.43675   0.00000   0.00001   0.00000   0.00001   1.43677
   A37        1.38320   0.00000  -0.00002  -0.00001  -0.00003   1.38317
   A38        1.98281   0.00000  -0.00012  -0.00003  -0.00014   1.98267
   A39        2.26186   0.00000  -0.00013   0.00005  -0.00007   2.26178
   A40        1.85781   0.00000   0.00000   0.00003   0.00002   1.85783
   A41        2.00193   0.00000  -0.00005   0.00008   0.00003   2.00196
   A42        2.17143   0.00000   0.00005   0.00005   0.00010   2.17154
   A43        1.85766   0.00000  -0.00001  -0.00001  -0.00002   1.85764
   A44        1.92846   0.00000   0.00000  -0.00001  -0.00001   1.92845
   A45        1.94442   0.00000   0.00001   0.00001   0.00002   1.94444
   A46        1.96599   0.00000   0.00000   0.00000  -0.00001   1.96599
   A47        1.87428   0.00000  -0.00001  -0.00001  -0.00001   1.87427
   A48        1.88674   0.00000  -0.00003   0.00000  -0.00003   1.88672
   A49        1.85994   0.00000   0.00002   0.00001   0.00003   1.85997
   A50        2.10554  -0.00001   0.00001   0.00000   0.00001   2.10555
   A51        2.06941  -0.00001  -0.00002  -0.00001  -0.00003   2.06938
   A52        2.10823   0.00001   0.00001   0.00001   0.00002   2.10825
   A53        2.60806  -0.00001   0.00016  -0.00009   0.00006   2.60812
   A54        1.99961  -0.00001  -0.00003   0.00000  -0.00003   1.99957
   A55        2.10970   0.00000  -0.00001  -0.00001  -0.00003   2.10968
   A56        2.10032   0.00000   0.00002   0.00001   0.00003   2.10035
   A57        2.07245   0.00000   0.00000   0.00000   0.00000   2.07245
   A58        1.95745   0.00000  -0.00004   0.00000  -0.00004   1.95742
   A59        1.92469   0.00000   0.00001   0.00000   0.00001   1.92470
   A60        1.92807   0.00000   0.00000   0.00000   0.00000   1.92807
   A61        1.94632   0.00000   0.00004  -0.00002   0.00002   1.94633
   A62        1.83937   0.00000  -0.00001   0.00002   0.00001   1.83938
   A63        1.86397   0.00000   0.00000   0.00001   0.00000   1.86397
   A64        2.00807   0.00000  -0.00001   0.00001   0.00000   2.00806
   A65        1.97957   0.00001   0.00002   0.00000   0.00002   1.97959
   A66        3.11676   0.00000  -0.00008   0.00001  -0.00007   3.11669
   A67        3.28717   0.00000   0.00001  -0.00001   0.00001   3.28717
   A68        3.10677   0.00000   0.00000   0.00000   0.00000   3.10678
   A69        3.15663   0.00000   0.00007   0.00001   0.00007   3.15670
    D1        1.03605   0.00000   0.00011  -0.00005   0.00006   1.03611
    D2       -1.02036   0.00000   0.00012  -0.00003   0.00008  -1.02028
    D3       -3.12641   0.00000   0.00010  -0.00006   0.00004  -3.12637
    D4       -1.02861   0.00000   0.00013  -0.00004   0.00009  -1.02852
    D5       -3.08502   0.00000   0.00014  -0.00003   0.00011  -3.08491
    D6        1.09212   0.00000   0.00013  -0.00006   0.00007   1.09219
    D7       -3.13482   0.00000   0.00012  -0.00003   0.00009  -3.13472
    D8        1.09195   0.00000   0.00013  -0.00001   0.00011   1.09207
    D9       -1.01409   0.00000   0.00011  -0.00004   0.00007  -1.01402
   D10        1.17696   0.00000   0.00006   0.00001   0.00007   1.17703
   D11       -0.90500   0.00000   0.00006   0.00002   0.00007  -0.90493
   D12       -2.99406   0.00000   0.00002   0.00000   0.00002  -2.99403
   D13       -0.92163   0.00000   0.00008   0.00002   0.00010  -0.92154
   D14       -3.00360   0.00000   0.00008   0.00002   0.00010  -3.00349
   D15        1.19053   0.00000   0.00004   0.00001   0.00005   1.19059
   D16       -2.93856   0.00000   0.00009   0.00003   0.00011  -2.93844
   D17        1.26267   0.00000   0.00009   0.00003   0.00012   1.26279
   D18       -0.82639   0.00000   0.00005   0.00002   0.00007  -0.82632
   D19        2.05971   0.00000   0.00015  -0.00002   0.00013   2.05984
   D20       -1.08244   0.00000   0.00015  -0.00002   0.00013  -1.08231
   D21       -2.07836   0.00000   0.00014  -0.00003   0.00011  -2.07826
   D22        1.06267   0.00000   0.00014  -0.00003   0.00010   1.06278
   D23       -0.07865   0.00000   0.00014  -0.00005   0.00009  -0.07856
   D24        3.06238   0.00000   0.00014  -0.00004   0.00009   3.06247
   D25       -3.07049   0.00000  -0.00001  -0.00001  -0.00002  -3.07051
   D26       -1.03595   0.00000  -0.00001  -0.00001  -0.00001  -1.03597
   D27        1.11933   0.00000  -0.00002  -0.00002  -0.00003   1.11930
   D28        1.12123   0.00000  -0.00002   0.00000  -0.00002   1.12121
   D29       -3.12742   0.00000  -0.00001   0.00000  -0.00001  -3.12743
   D30       -0.97213   0.00000  -0.00003  -0.00001  -0.00004  -0.97217
   D31       -0.93605   0.00000  -0.00002  -0.00001  -0.00003  -0.93607
   D32        1.09849   0.00000  -0.00001   0.00000  -0.00002   1.09847
   D33       -3.02941   0.00000  -0.00003  -0.00001  -0.00004  -3.02945
   D34        2.45995   0.00000   0.00005   0.00010   0.00015   2.46011
   D35       -0.72270   0.00000   0.00004   0.00010   0.00014  -0.72256
   D36       -1.73669   0.00000   0.00008   0.00010   0.00018  -1.73651
   D37        1.36385   0.00000   0.00007   0.00010   0.00017   1.36401
   D38        0.24929   0.00000   0.00005   0.00010   0.00015   0.24944
   D39       -2.93336   0.00000   0.00004   0.00010   0.00014  -2.93323
   D40       -2.63362   0.00000  -0.00021  -0.00008  -0.00028  -2.63390
   D41        1.46913   0.00000  -0.00024  -0.00004  -0.00029   1.46884
   D42       -0.58730   0.00000  -0.00024  -0.00005  -0.00029  -0.58759
   D43        1.53541   0.00000  -0.00023  -0.00008  -0.00032   1.53509
   D44       -0.64503   0.00000  -0.00027  -0.00005  -0.00032  -0.64535
   D45       -2.70146   0.00000  -0.00027  -0.00006  -0.00033  -2.70178
   D46       -0.41367   0.00000  -0.00020  -0.00007  -0.00028  -0.41395
   D47       -2.59411   0.00000  -0.00024  -0.00004  -0.00028  -2.59439
   D48        1.63265   0.00000  -0.00024  -0.00005  -0.00029   1.63236
   D49       -0.05956   0.00000   0.00003  -0.00008  -0.00005  -0.05961
   D50       -2.49737   0.00000   0.00046  -0.00017   0.00029  -2.49708
   D51        1.68200   0.00000   0.00002  -0.00008  -0.00006   1.68193
   D52       -0.75581   0.00000   0.00045  -0.00017   0.00027  -0.75554
   D53       -1.78352   0.00000   0.00001  -0.00008  -0.00007  -1.78359
   D54        2.06186   0.00000   0.00044  -0.00017   0.00026   2.06212
   D55        3.11685   0.00000   0.00003  -0.00008  -0.00005   3.11680
   D56        0.67904   0.00000   0.00045  -0.00017   0.00028   0.67932
   D57        0.20802   0.00000   0.00001  -0.00005  -0.00004   0.20798
   D58        2.56604   0.00000   0.00004   0.00010   0.00014   2.56618
   D59       -2.26930   0.00000   0.00039  -0.00014   0.00025  -2.26906
   D60        0.08872   0.00000   0.00042   0.00001   0.00042   0.08914
   D61        0.26017   0.00000  -0.00002   0.00003   0.00001   0.26018
   D62        2.59612   0.00000  -0.00003   0.00018   0.00015   2.59627
   D63       -1.47874   0.00000  -0.00001   0.00002   0.00002  -1.47873
   D64        0.85720   0.00000  -0.00002   0.00017   0.00015   0.85736
   D65        1.98214   0.00000   0.00000   0.00003   0.00003   1.98217
   D66       -1.96510   0.00000  -0.00001   0.00018   0.00017  -1.96493
   D67       -2.91650   0.00000  -0.00002   0.00003   0.00001  -2.91649
   D68       -0.58055   0.00000  -0.00003   0.00018   0.00015  -0.58041
   D69        1.78602   0.00000   0.00015   0.00015   0.00030   1.78631
   D70        0.14266   0.00000   0.00014   0.00021   0.00035   0.14300
   D71       -2.85289   0.00000   0.00016   0.00020   0.00037  -2.85252
   D72       -1.45342   0.00000   0.00016   0.00039   0.00055  -1.45287
   D73       -1.33138   0.00000   0.00022   0.00014   0.00037  -1.33102
   D74       -2.76082   0.00000   0.00029   0.00003   0.00032  -2.76050
   D75       -0.59236   0.00000   0.00031   0.00001   0.00031  -0.59204
   D76        1.42370   0.00000   0.00031   0.00001   0.00033   1.42402
   D77       -1.12072   0.00000   0.00028  -0.00002   0.00026  -1.12046
   D78        1.04774   0.00000   0.00030  -0.00004   0.00026   1.04800
   D79        3.06379   0.00000   0.00031  -0.00003   0.00027   3.06407
   D80        1.87926   0.00000   0.00028  -0.00001   0.00027   1.87952
   D81       -2.23546   0.00000   0.00029  -0.00003   0.00026  -2.23520
   D82       -0.21941   0.00000   0.00030  -0.00003   0.00028  -0.21913
   D83        0.47836   0.00000   0.00028  -0.00022   0.00006   0.47842
   D84        2.64682   0.00000   0.00029  -0.00024   0.00006   2.64688
   D85       -1.62031   0.00000   0.00030  -0.00023   0.00007  -1.62024
   D86        0.35525   0.00000   0.00021   0.00004   0.00025   0.35550
   D87        2.52371   0.00000   0.00023   0.00002   0.00025   2.52396
   D88       -1.74342   0.00000   0.00024   0.00002   0.00026  -1.74316
   D89        1.35786   0.00000  -0.00023   0.00001  -0.00021   1.35764
   D90       -1.77379   0.00000  -0.00016   0.00002  -0.00014  -1.77393
   D91        2.95512   0.00000  -0.00017  -0.00006  -0.00023   2.95489
   D92       -0.22593   0.00000  -0.00019   0.00002  -0.00017  -0.22611
   D93        1.82031   0.00000  -0.00023  -0.00009  -0.00032   1.81998
   D94       -1.32072   0.00000  -0.00023  -0.00009  -0.00032  -1.32104
   D95       -0.01040   0.00000   0.00001  -0.00006  -0.00005  -0.01045
   D96        3.13064   0.00000   0.00000  -0.00006  -0.00005   3.13059
   D97        0.04381   0.00000   0.00013  -0.00008   0.00005   0.04386
   D98       -3.05737   0.00000   0.00014  -0.00008   0.00006  -3.05730
   D99        0.04528   0.00000  -0.00001   0.00001   0.00000   0.04527
   D100      -3.13651   0.00000  -0.00003   0.00001  -0.00002  -3.13652
         Item               Value     Threshold  Converged?
 Maximum Force            0.000011     0.000450     YES
 RMS     Force            0.000003     0.000300     YES
 Maximum Displacement     0.001037     0.001800     YES
 RMS     Displacement     0.000255     0.001200     YES
 Predicted change in Energy=-4.789652D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5214         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.0828         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.0828         -DE/DX =    0.0                 !
 ! R4    R(1,5)                  1.084          -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.0851         -DE/DX =    0.0                 !
 ! R6    R(2,21)                 1.4897         -DE/DX =    0.0                 !
 ! R7    R(2,22)                 1.5159         -DE/DX =    0.0                 !
 ! R8    R(7,8)                  1.5223         -DE/DX =    0.0                 !
 ! R9    R(7,9)                  1.0848         -DE/DX =    0.0                 !
 ! R10   R(7,10)                 1.0832         -DE/DX =    0.0                 !
 ! R11   R(7,11)                 1.085          -DE/DX =    0.0                 !
 ! R12   R(8,12)                 1.0875         -DE/DX =    0.0                 !
 ! R13   R(8,29)                 1.5149         -DE/DX =    0.0                 !
 ! R14   R(8,30)                 1.4678         -DE/DX =    0.0                 !
 ! R15   R(13,14)                2.2636         -DE/DX =    0.0                 !
 ! R16   R(13,15)                2.3241         -DE/DX =    0.0                 !
 ! R17   R(13,16)                2.3061         -DE/DX =    0.0                 !
 ! R18   R(13,23)                2.0786         -DE/DX =    0.0                 !
 ! R19   R(13,30)                2.041          -DE/DX =    0.0                 !
 ! R20   R(13,31)                2.0674         -DE/DX =    0.0                 !
 ! R21   R(15,19)                0.9542         -DE/DX =    0.0                 !
 ! R22   R(15,20)                0.954          -DE/DX =    0.0                 !
 ! R23   R(16,17)                0.9542         -DE/DX =    0.0                 !
 ! R24   R(16,18)                0.954          -DE/DX =    0.0                 !
 ! R25   R(21,26)                1.0145         -DE/DX =    0.0                 !
 ! R26   R(21,27)                1.0151         -DE/DX =    0.0                 !
 ! R27   R(21,28)                1.0243         -DE/DX =    0.0                 !
 ! R28   R(22,23)                1.2039         -DE/DX =    0.0                 !
 ! R29   R(22,24)                1.2986         -DE/DX =    0.0                 !
 ! R30   R(24,25)                0.9582         -DE/DX =    0.0                 !
 ! R31   R(29,31)                1.2187         -DE/DX =    0.0                 !
 ! R32   R(29,32)                1.2946         -DE/DX =    0.0                 !
 ! R33   R(30,34)                1.0077         -DE/DX =    0.0                 !
 ! R34   R(30,35)                1.0105         -DE/DX =    0.0                 !
 ! R35   R(32,33)                0.9576         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              109.801          -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              110.4172         -DE/DX =    0.0                 !
 ! A3    A(2,1,5)              111.2906         -DE/DX =    0.0                 !
 ! A4    A(3,1,4)              107.446          -DE/DX =    0.0                 !
 ! A5    A(3,1,5)              109.1999         -DE/DX =    0.0                 !
 ! A6    A(4,1,5)              108.5931         -DE/DX =    0.0                 !
 ! A7    A(1,2,6)              110.5586         -DE/DX =    0.0                 !
 ! A8    A(1,2,21)             110.651          -DE/DX =    0.0                 !
 ! A9    A(1,2,22)             113.3844         -DE/DX =    0.0                 !
 ! A10   A(6,2,21)             106.5649         -DE/DX =    0.0                 !
 ! A11   A(6,2,22)             108.0456         -DE/DX =    0.0                 !
 ! A12   A(21,2,22)            107.3437         -DE/DX =    0.0                 !
 ! A13   A(8,7,9)              111.4301         -DE/DX =    0.0                 !
 ! A14   A(8,7,10)             108.7262         -DE/DX =    0.0                 !
 ! A15   A(8,7,11)             112.129          -DE/DX =    0.0                 !
 ! A16   A(9,7,10)             108.7387         -DE/DX =    0.0                 !
 ! A17   A(9,7,11)             108.8487         -DE/DX =    0.0                 !
 ! A18   A(10,7,11)            106.8111         -DE/DX =    0.0                 !
 ! A19   A(7,8,12)             109.5193         -DE/DX =    0.0                 !
 ! A20   A(7,8,29)             114.2763         -DE/DX =    0.0                 !
 ! A21   A(7,8,30)             113.3708         -DE/DX =    0.0                 !
 ! A22   A(12,8,29)            104.2965         -DE/DX =    0.0                 !
 ! A23   A(12,8,30)            107.4146         -DE/DX =    0.0                 !
 ! A24   A(29,8,30)            107.3751         -DE/DX =    0.0                 !
 ! A25   A(14,13,15)            93.9662         -DE/DX =    0.0                 !
 ! A26   A(14,13,16)            94.3745         -DE/DX =    0.0                 !
 ! A27   A(14,13,23)            99.705          -DE/DX =    0.0                 !
 ! A28   A(14,13,30)            98.7735         -DE/DX =    0.0                 !
 ! A29   A(15,13,23)            90.777          -DE/DX =    0.0                 !
 ! A30   A(15,13,30)            89.7246         -DE/DX =    0.0                 !
 ! A31   A(15,13,31)            84.611          -DE/DX =    0.0                 !
 ! A32   A(16,13,23)            88.6652         -DE/DX =    0.0                 !
 ! A33   A(16,13,30)            88.1555         -DE/DX =    0.0                 !
 ! A34   A(16,13,31)            87.0234         -DE/DX =    0.0                 !
 ! A35   A(23,13,30)           161.4345         -DE/DX =    0.0                 !
 ! A36   A(23,13,31)            82.3199         -DE/DX =    0.0                 !
 ! A37   A(30,13,31)            79.2514         -DE/DX =    0.0                 !
 ! A38   A(13,15,19)           113.6068         -DE/DX =    0.0                 !
 ! A39   A(13,15,20)           129.5948         -DE/DX =    0.0                 !
 ! A40   A(19,15,20)           106.4445         -DE/DX =    0.0                 !
 ! A41   A(13,16,17)           114.7023         -DE/DX =    0.0                 !
 ! A42   A(13,16,18)           124.4139         -DE/DX =    0.0                 !
 ! A43   A(17,16,18)           106.4358         -DE/DX =    0.0                 !
 ! A44   A(2,21,26)            110.4926         -DE/DX =    0.0                 !
 ! A45   A(2,21,27)            111.4069         -DE/DX =    0.0                 !
 ! A46   A(2,21,28)            112.6431         -DE/DX =    0.0                 !
 ! A47   A(26,21,27)           107.3884         -DE/DX =    0.0                 !
 ! A48   A(26,21,28)           108.1024         -DE/DX =    0.0                 !
 ! A49   A(27,21,28)           106.5666         -DE/DX =    0.0                 !
 ! A50   A(2,22,23)            120.6388         -DE/DX =    0.0                 !
 ! A51   A(2,22,24)            118.5684         -DE/DX =    0.0                 !
 ! A52   A(23,22,24)           120.7928         -DE/DX =    0.0                 !
 ! A53   A(13,23,22)           149.4306         -DE/DX =    0.0                 !
 ! A54   A(22,24,25)           114.569          -DE/DX =    0.0                 !
 ! A55   A(8,29,31)            120.877          -DE/DX =    0.0                 !
 ! A56   A(8,29,32)            120.3392         -DE/DX =    0.0                 !
 ! A57   A(31,29,32)           118.7429         -DE/DX =    0.0                 !
 ! A58   A(8,30,13)            112.1539         -DE/DX =    0.0                 !
 ! A59   A(8,30,34)            110.2767         -DE/DX =    0.0                 !
 ! A60   A(8,30,35)            110.4703         -DE/DX =    0.0                 !
 ! A61   A(13,30,34)           111.5157         -DE/DX =    0.0                 !
 ! A62   A(13,30,35)           105.388          -DE/DX =    0.0                 !
 ! A63   A(34,30,35)           106.7977         -DE/DX =    0.0                 !
 ! A64   A(13,31,29)           115.0537         -DE/DX =    0.0                 !
 ! A65   A(29,32,33)           113.421          -DE/DX =    0.0                 !
 ! A66   L(14,13,31,15,-1)     178.5772         -DE/DX =    0.0                 !
 ! A67   L(15,13,16,14,-1)     188.3407         -DE/DX =    0.0                 !
 ! A68   L(14,13,31,15,-2)     178.005          -DE/DX =    0.0                 !
 ! A69   L(15,13,16,14,-2)     180.8613         -DE/DX =    0.0                 !
 ! D1    D(3,1,2,6)             59.3613         -DE/DX =    0.0                 !
 ! D2    D(3,1,2,21)           -58.4625         -DE/DX =    0.0                 !
 ! D3    D(3,1,2,22)          -179.13           -DE/DX =    0.0                 !
 ! D4    D(4,1,2,6)            -58.9348         -DE/DX =    0.0                 !
 ! D5    D(4,1,2,21)          -176.7587         -DE/DX =    0.0                 !
 ! D6    D(4,1,2,22)            62.5739         -DE/DX =    0.0                 !
 ! D7    D(5,1,2,6)           -179.6118         -DE/DX =    0.0                 !
 ! D8    D(5,1,2,21)            62.5643         -DE/DX =    0.0                 !
 ! D9    D(5,1,2,22)           -58.1031         -DE/DX =    0.0                 !
 ! D10   D(1,2,21,26)           67.4349         -DE/DX =    0.0                 !
 ! D11   D(1,2,21,27)          -51.8528         -DE/DX =    0.0                 !
 ! D12   D(1,2,21,28)         -171.5468         -DE/DX =    0.0                 !
 ! D13   D(6,2,21,26)          -52.8057         -DE/DX =    0.0                 !
 ! D14   D(6,2,21,27)         -172.0934         -DE/DX =    0.0                 !
 ! D15   D(6,2,21,28)           68.2126         -DE/DX =    0.0                 !
 ! D16   D(22,2,21,26)        -168.3669         -DE/DX =    0.0                 !
 ! D17   D(22,2,21,27)          72.3455         -DE/DX =    0.0                 !
 ! D18   D(22,2,21,28)         -47.3486         -DE/DX =    0.0                 !
 ! D19   D(1,2,22,23)          118.0125         -DE/DX =    0.0                 !
 ! D20   D(1,2,22,24)          -62.0193         -DE/DX =    0.0                 !
 ! D21   D(6,2,22,23)         -119.0814         -DE/DX =    0.0                 !
 ! D22   D(6,2,22,24)           60.8867         -DE/DX =    0.0                 !
 ! D23   D(21,2,22,23)          -4.5065         -DE/DX =    0.0                 !
 ! D24   D(21,2,22,24)         175.4616         -DE/DX =    0.0                 !
 ! D25   D(9,7,8,12)          -175.9263         -DE/DX =    0.0                 !
 ! D26   D(9,7,8,29)           -59.3558         -DE/DX =    0.0                 !
 ! D27   D(9,7,8,30)            64.133          -DE/DX =    0.0                 !
 ! D28   D(10,7,8,12)           64.2417         -DE/DX =    0.0                 !
 ! D29   D(10,7,8,29)         -179.1878         -DE/DX =    0.0                 !
 ! D30   D(10,7,8,30)          -55.699          -DE/DX =    0.0                 !
 ! D31   D(11,7,8,12)          -53.6316         -DE/DX =    0.0                 !
 ! D32   D(11,7,8,29)           62.9389         -DE/DX =    0.0                 !
 ! D33   D(11,7,8,30)         -173.5723         -DE/DX =    0.0                 !
 ! D34   D(7,8,29,31)          140.945          -DE/DX =    0.0                 !
 ! D35   D(7,8,29,32)          -41.4075         -DE/DX =    0.0                 !
 ! D36   D(12,8,29,31)         -99.5049         -DE/DX =    0.0                 !
 ! D37   D(12,8,29,32)          78.1426         -DE/DX =    0.0                 !
 ! D38   D(30,8,29,31)          14.2832         -DE/DX =    0.0                 !
 ! D39   D(30,8,29,32)        -168.0694         -DE/DX =    0.0                 !
 ! D40   D(7,8,30,13)         -150.8953         -DE/DX =    0.0                 !
 ! D41   D(7,8,30,34)           84.1749         -DE/DX =    0.0                 !
 ! D42   D(7,8,30,35)          -33.6497         -DE/DX =    0.0                 !
 ! D43   D(12,8,30,13)          87.9724         -DE/DX =    0.0                 !
 ! D44   D(12,8,30,34)         -36.9575         -DE/DX =    0.0                 !
 ! D45   D(12,8,30,35)        -154.782          -DE/DX =    0.0                 !
 ! D46   D(29,8,30,13)         -23.7015         -DE/DX =    0.0                 !
 ! D47   D(29,8,30,34)        -148.6313         -DE/DX =    0.0                 !
 ! D48   D(29,8,30,35)          93.5441         -DE/DX =    0.0                 !
 ! D49   D(14,13,15,19)         -3.4128         -DE/DX =    0.0                 !
 ! D50   D(14,13,15,20)       -143.0889         -DE/DX =    0.0                 !
 ! D51   D(23,13,15,19)         96.3713         -DE/DX =    0.0                 !
 ! D52   D(23,13,15,20)        -43.3048         -DE/DX =    0.0                 !
 ! D53   D(30,13,15,19)       -102.1883         -DE/DX =    0.0                 !
 ! D54   D(30,13,15,20)        118.1356         -DE/DX =    0.0                 !
 ! D55   D(31,13,15,19)        178.5822         -DE/DX =    0.0                 !
 ! D56   D(31,13,15,20)         38.9061         -DE/DX =    0.0                 !
 ! D57   D(19,15,16,17)         11.9186         -DE/DX =    0.0                 !
 ! D58   D(19,15,16,18)        147.0234         -DE/DX =    0.0                 !
 ! D59   D(20,15,16,17)       -130.0216         -DE/DX =    0.0                 !
 ! D60   D(20,15,16,18)          5.0832         -DE/DX =    0.0                 !
 ! D61   D(14,13,16,17)         14.9069         -DE/DX =    0.0                 !
 ! D62   D(14,13,16,18)        148.7469         -DE/DX =    0.0                 !
 ! D63   D(23,13,16,17)        -84.7258         -DE/DX =    0.0                 !
 ! D64   D(23,13,16,18)         49.1142         -DE/DX =    0.0                 !
 ! D65   D(30,13,16,17)        113.568          -DE/DX =    0.0                 !
 ! D66   D(30,13,16,18)       -112.592          -DE/DX =    0.0                 !
 ! D67   D(31,13,16,17)       -167.1032         -DE/DX =    0.0                 !
 ! D68   D(31,13,16,18)        -33.2633         -DE/DX =    0.0                 !
 ! D69   D(14,13,23,22)        102.3313         -DE/DX =    0.0                 !
 ! D70   D(15,13,23,22)          8.1738         -DE/DX =    0.0                 !
 ! D71   D(16,13,23,22)       -163.4584         -DE/DX =    0.0                 !
 ! D72   D(30,13,23,22)        -83.2749         -DE/DX =    0.0                 !
 ! D73   D(31,13,23,22)        -76.2825         -DE/DX =    0.0                 !
 ! D74   D(14,13,30,8)        -158.1834         -DE/DX =    0.0                 !
 ! D75   D(14,13,30,34)        -33.9396         -DE/DX =    0.0                 !
 ! D76   D(14,13,30,35)         81.5718         -DE/DX =    0.0                 !
 ! D77   D(15,13,30,8)         -64.2127         -DE/DX =    0.0                 !
 ! D78   D(15,13,30,34)         60.0311         -DE/DX =    0.0                 !
 ! D79   D(15,13,30,35)        175.5425         -DE/DX =    0.0                 !
 ! D80   D(16,13,30,8)         107.6735         -DE/DX =    0.0                 !
 ! D81   D(16,13,30,34)       -128.0826         -DE/DX =    0.0                 !
 ! D82   D(16,13,30,35)        -12.5713         -DE/DX =    0.0                 !
 ! D83   D(23,13,30,8)          27.408          -DE/DX =    0.0                 !
 ! D84   D(23,13,30,34)        151.6518         -DE/DX =    0.0                 !
 ! D85   D(23,13,30,35)        -92.8368         -DE/DX =    0.0                 !
 ! D86   D(31,13,30,8)          20.3543         -DE/DX =    0.0                 !
 ! D87   D(31,13,30,34)        144.5981         -DE/DX =    0.0                 !
 ! D88   D(31,13,30,35)        -99.8906         -DE/DX =    0.0                 !
 ! D89   D(15,13,31,29)         77.7994         -DE/DX =    0.0                 !
 ! D90   D(16,13,31,29)       -101.6309         -DE/DX =    0.0                 !
 ! D91   D(23,13,31,29)        169.316          -DE/DX =    0.0                 !
 ! D92   D(30,13,31,29)        -12.9451         -DE/DX =    0.0                 !
 ! D93   D(2,22,23,13)         104.296          -DE/DX =    0.0                 !
 ! D94   D(24,22,23,13)        -75.6715         -DE/DX =    0.0                 !
 ! D95   D(2,22,24,25)          -0.5956         -DE/DX =    0.0                 !
 ! D96   D(23,22,24,25)        179.3725         -DE/DX =    0.0                 !
 ! D97   D(8,29,31,13)           2.5101         -DE/DX =    0.0                 !
 ! D98   D(32,29,31,13)       -175.1742         -DE/DX =    0.0                 !
 ! D99   D(8,29,32,33)           2.5942         -DE/DX =    0.0                 !
 ! D100  D(31,29,32,33)       -179.7086         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   25       0.119 Angstoms.
 Leave Link  103 at Wed Mar 24 01:04:00 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.550337   -1.360813   -0.398212
      2          6           0        3.166706   -1.301538    0.231676
      3          1           0        4.890776   -2.387893   -0.439731
      4          1           0        5.262121   -0.806861    0.200840
      5          1           0        4.544921   -0.946261   -1.399850
      6          1           0        3.187112   -1.712861    1.235562
      7          6           0       -4.163527   -1.306948   -0.156823
      8          6           0       -2.858362   -0.750514    0.394811
      9          1           0       -4.079494   -1.541750   -1.212577
     10          1           0       -4.940960   -0.564102   -0.026368
     11          1           0       -4.486244   -2.195710    0.375334
     12          1           0       -2.954276   -0.594121    1.466684
     13         29           0       -0.449575    0.794463   -0.229682
     14         17           0       -0.394799    3.051745   -0.389283
     15          8           0       -0.431390    0.797139    2.094342
     16          8           0       -0.510273    0.458302   -2.510293
     17          1           0       -0.279241    1.222919   -3.032380
     18          1           0       -0.131349   -0.296271   -2.954349
     19          1           0       -0.354723    1.668824    2.474871
     20          1           0        0.000151    0.199268    2.699725
     21          7           0        2.199828   -2.126213   -0.545624
     22          6           0        2.601392    0.102807    0.310994
     23          8           0        1.588964    0.390524   -0.273358
     24          8           0        3.232318    0.986923    1.022756
     25          1           0        4.021513    0.659690    1.456513
     26          1           0        2.430397   -3.111154   -0.468137
     27          1           0        2.218003   -1.887076   -1.532023
     28          1           0        1.232787   -2.000105   -0.232296
     29          6           0       -1.674986   -1.686352    0.257713
     30          7           0       -2.473601    0.533237   -0.203733
     31          8           0       -0.570700   -1.259964   -0.032193
     32          8           0       -1.811764   -2.952217    0.492048
     33          1           0       -2.709984   -3.204503    0.707778
     34          1           0       -2.938151    1.292187    0.269095
     35          1           0       -2.761435    0.572298   -1.171575
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.521416   0.000000
     3  H    1.082828   2.145547   0.000000
     4  H    1.082756   2.153234   1.745820   0.000000
     5  H    1.084048   2.165080   1.766280   1.759550   0.000000
     6  H    2.156743   1.085076   2.482891   2.489407   3.062143
     7  C    8.717373   7.340523   9.122986   9.445679   8.804105
     8  C    7.475973   6.052412   7.964083   8.122995   7.620218
     9  H    8.670059   7.392631   9.043174   9.476475   8.646977
    10  H    9.531933   8.145223  10.008003  10.208497   9.592416
    11  H    9.107976   7.706350   9.414338   9.848348   9.288398
    12  H    7.770770   6.284274   8.270240   8.316056   8.036104
    13  Cu   5.447269   4.205183   6.220197   5.947525   5.417047
    14  Cl   6.627603   5.658709   7.584821   6.872978   6.434759
    15  O    5.973876   4.562923   6.700105   6.210816   6.325543
    16  O    5.777528   4.912800   6.446656   6.501646   5.362915
    17  H    6.077773   5.376011   6.818274   6.729072   5.535614
    18  H    5.439234   4.694516   5.993323   6.269404   4.970558
    19  H    6.441500   5.124006   7.243419   6.545928   6.771901
    20  H    5.721474   4.286112   6.361430   5.911433   6.226851
    21  N    2.476381   1.489678   2.705714   3.416948   2.760697
    22  C    2.538414   1.515934   3.465322   2.814091   2.793714
    23  O    3.442746   2.367996   4.318477   3.892387   3.434189
    24  O    3.044370   2.422223   4.034691   2.830779   3.365879
    25  H    2.793222   2.465225   3.693118   2.294906   3.318409
    26  H    2.750042   2.075236   2.564640   3.711598   3.166396
    27  H    2.646179   2.086511   2.930466   3.665560   2.513394
    28  H    3.382656   2.107916   3.684330   4.224567   3.666606
    29  C    6.268242   4.857031   6.639866   6.992867   6.479389
    30  N    7.277427   5.947188   7.926079   7.861356   7.271812
    31  O    5.135091   3.746940   5.591603   5.855032   5.304571
    32  O    6.618268   5.251448   6.790487   7.397784   6.928967
    33  H    7.571966   6.195437   7.730147   8.340271   7.885138
    34  H    7.972526   6.633106   8.679719   8.464935   7.987014
    35  H    7.602435   6.373636   8.237393   8.256091   7.465987
                    6          7          8          9         10
     6  H    0.000000
     7  C    7.492356   0.000000
     8  C    6.179056   1.522292   0.000000
     9  H    7.669826   1.084809   2.168159   0.000000
    10  H    8.305280   1.083163   2.132922   1.762104   0.000000
    11  H    7.736506   1.085004   2.176918   1.764814   1.740768
    12  H    6.246730   2.146202   1.087460   3.056559   2.485361
    13  Cu   4.653934   4.267866   2.929028   4.427222   4.696763
    14  Cl   6.178323   5.766763   4.597947   5.946006   5.820106
    15  O    4.486776   4.839811   3.342728   5.451127   5.165909
    16  O    5.693508   4.690544   3.926117   4.292274   5.181331
    17  H    6.232955   5.454973   4.721434   5.039544   5.827622
    18  H    5.529400   5.010597   4.342788   4.491419   5.637124
    19  H    5.051364   5.503455   4.055620   6.146461   5.681173
    20  H    3.994587   5.269229   3.792864   5.914454   5.694638
    21  N    2.078032   6.427647   5.325623   6.341633   7.328075
    22  C    2.120034   6.926066   5.526671   7.046991   7.579291
    23  O    3.042227   5.998845   4.639734   6.061950   6.603955
    24  O    2.708535   7.832737   6.364698   8.053167   8.385035
    25  H    2.524686   8.571195   7.102715   8.808898   9.166380
    26  H    2.330329   6.843384   5.855619   6.737648   7.811501
    27  H    2.937525   6.553751   5.547427   6.315043   7.434246
    28  H    2.460996   5.441173   4.323453   5.421381   6.341898
    29  C    4.959525   2.551200   1.514915   2.822113   3.465073
    30  N    6.257810   2.498866   1.467757   2.811091   2.706192
    31  O    3.991675   3.595295   2.382283   3.712727   4.425317
    32  O    5.203612   2.942572   2.439738   3.168243   3.970355
    33  H    6.105677   2.541857   2.478311   2.885839   3.533828
    34  H    6.890807   2.904902   2.048121   3.395470   2.746698
    35  H    6.811862   2.554829   2.052508   2.491618   2.711685
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.470437   0.000000
    13  Cu   5.059830   3.328566   0.000000
    14  Cl   6.697786   4.825750   2.263580   0.000000
    15  O    5.324845   2.948646   2.324097   3.354546   0.000000
    16  O    5.583813   4.785090   2.306052   3.352308   4.617760
    17  H    6.403000   5.540669   2.840370   3.216197   5.146622
    18  H    5.801704   5.253871   2.952080   4.225894   5.174442
    19  H    6.034248   3.590966   2.843960   3.180794   0.954209
    20  H    5.591642   3.298257   3.022902   4.223101   0.954026
    21  N    6.749560   5.741209   3.955946   5.793771   4.736953
    22  C    7.451302   5.717234   3.174762   4.261899   3.586111
    23  O    6.634573   4.963698   2.078633   3.321273   3.138976
    24  O    8.374038   6.400837   3.893838   4.406055   3.821920
    25  H    9.039037   7.087578   4.780381   5.350953   4.500451
    26  H    7.027760   6.250895   4.858492   6.780065   5.480044
    27  H    6.977120   6.116898   4.000340   5.703029   5.232095
    28  H    5.754545   4.732316   3.261895   5.309884   4.000913
    29  C    2.859450   2.071512   2.809560   4.950459   3.329785
    30  N    3.439942   2.071780   2.040979   3.270891   3.085679
    31  O    4.046379   2.893339   2.067448   4.330044   2.961964
    32  O    2.781864   2.795687   4.051428   6.231541   4.304701
    33  H    2.069609   2.729416   4.688284   6.760493   4.809126
    34  H    3.817500   2.234421   2.586411   3.161984   3.140136
    35  H    3.609676   2.891042   2.506236   3.515765   4.018193
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954248   0.000000
    18  H    0.954017   1.528365   0.000000
    19  H    5.132390   5.525788   5.778228   0.000000
    20  H    5.241367   5.829489   5.677271   1.528427   0.000000
    21  N    4.228982   4.852465   3.819035   5.481919   4.558370
    22  C    4.215269   4.553114   4.276634   3.984142   3.532958
    23  O    3.068431   3.434424   3.258661   3.600657   3.376407
    24  O    5.173863   5.369437   5.364531   3.929439   3.725524
    25  H    6.026042   6.242104   6.133174   4.605089   4.234255
    26  H    5.055586   5.718537   4.546136   6.266290   5.186554
    27  H    3.728444   4.261381   3.173819   5.942941   5.213386
    28  H    3.777736   4.529302   3.489052   4.828041   3.866960
    29  C    3.690251   4.608326   3.825242   4.232740   3.510708
    30  N    3.029933   3.645836   3.706766   3.599183   3.828975
    31  O    3.016134   3.905223   3.108171   3.861323   3.149382
    32  O    4.726476   5.674679   4.664279   5.235320   4.253086
    33  H    5.348911   6.284851   5.340257   5.693785   4.785222
    34  H    3.783511   4.239615   4.559817   3.417807   3.966870
    35  H    2.621621   3.169730   3.293941   4.504575   4.769955
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.421483   0.000000
    23  O    2.604083   1.203852   0.000000
    24  O    3.635584   1.298589   2.176284   0.000000
    25  H    3.884372   1.907636   2.997031   0.958152   0.000000
    26  H    1.014532   3.311470   3.606619   4.433968   4.522742
    27  H    1.015135   2.739222   2.677198   3.976883   4.320880
    28  H    1.024327   2.567194   2.417365   3.807310   4.207562
    29  C    3.981584   4.635875   3.904973   5.640330   6.276235
    30  N    5.387996   5.119156   4.065667   5.853854   6.705140
    31  O    2.947851   3.469451   2.728813   4.541405   5.195164
    32  O    4.225153   5.370466   4.829567   6.421934   6.928433
    33  H    5.180732   6.269486   5.689270   7.278613   7.797797
    34  H    6.224794   5.665944   4.647798   6.223815   7.088508
    35  H    5.682245   5.583757   4.445875   6.396254   7.274810
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.635644   0.000000
    28  H    1.650552   1.634845   0.000000
    29  C    4.405802   4.289383   2.965416   0.000000
    30  N    6.115610   5.443658   4.489537   2.403599   0.000000
    31  O    3.552962   3.227945   1.959698   1.218729   2.620310
    32  O    4.352373   4.633619   3.271160   1.294619   3.615319
    33  H    5.273993   5.571120   4.228446   1.891709   3.854533
    34  H    6.982423   6.319626   5.337350   3.235338   1.007660
    35  H    6.404511   5.565361   4.842862   2.885261   1.010491
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.163052   0.000000
    33  H    2.984179   0.957594   0.000000
    34  H    3.494148   4.396979   4.523795   0.000000
    35  H    3.074848   4.011449   4.218867   1.620184   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.94D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.564249   -1.204995    0.475424
      2          6           0       -3.189725   -1.216625   -0.176691
      3          1           0       -4.930422   -2.218907    0.577480
      4          1           0       -5.270897   -0.665296   -0.142423
      5          1           0       -4.532213   -0.737435    1.452932
      6          1           0       -3.236694   -1.680683   -1.156403
      7          6           0        4.143164   -1.396622    0.105500
      8          6           0        2.844225   -0.836068   -0.456559
      9          1           0        4.069864   -1.571946    1.173535
     10          1           0        4.937371   -0.682872   -0.076262
     11          1           0        4.434307   -2.321023   -0.382303
     12          1           0        2.927117   -0.740195   -1.536608
     13         29           0        0.486401    0.803970    0.118024
     14         17           0        0.492537    3.067227    0.155795
     15          8           0        0.431391    0.682064   -2.202222
     16          8           0        0.574594    0.589523    2.412389
     17          1           0        0.371725    1.387016    2.895542
     18          1           0        0.183390   -0.129686    2.902130
     19          1           0        0.371250    1.533743   -2.628298
     20          1           0       -0.025020    0.064205   -2.767999
     21          7           0       -2.232267   -2.023771    0.630111
     22          6           0       -2.589627    0.165839   -0.340191
     23          8           0       -1.560948    0.457480    0.213005
     24          8           0       -3.208709    1.026884   -1.089637
     25          1           0       -4.012888    0.697948   -1.493560
     26          1           0       -2.489421   -3.004954    0.609475
     27          1           0       -2.228589   -1.731499    1.602255
     28          1           0       -1.267386   -1.940543    0.296457
     29          6           0        1.639378   -1.731277   -0.251832
     30          7           0        2.502330    0.487837    0.077011
     31          8           0        0.551226   -1.260606    0.030469
     32          8           0        1.739649   -3.011116   -0.419152
     33          1           0        2.627508   -3.298511   -0.633853
     34          1           0        2.978778    1.207583   -0.442932
     35          1           0        2.806410    0.571233    1.037049
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4851620      0.2981033      0.2268743
 Leave Link  202 at Wed Mar 24 01:04:00 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.38634-102.75160 -39.75878 -34.83822 -34.83769
 Alpha  occ. eigenvalues --  -34.80046 -19.78588 -19.78518 -19.74384 -19.73739
 Alpha  occ. eigenvalues --  -19.71725 -19.71699 -14.94678 -14.85911 -10.80190
 Alpha  occ. eigenvalues --  -10.79389 -10.70672 -10.67962 -10.61813 -10.60588
 Alpha  occ. eigenvalues --   -9.82827  -7.47902  -7.47566  -7.47556  -4.78918
 Alpha  occ. eigenvalues --   -3.24040  -3.23942  -3.16593  -1.33148  -1.33037
 Alpha  occ. eigenvalues --   -1.24204  -1.23772  -1.18988  -1.18964  -1.16602
 Alpha  occ. eigenvalues --   -1.09047  -0.94595  -0.91170  -0.87150  -0.82317
 Alpha  occ. eigenvalues --   -0.81337  -0.78424  -0.77855  -0.72159  -0.69881
 Alpha  occ. eigenvalues --   -0.67809  -0.67402  -0.66001  -0.65434  -0.65380
 Alpha  occ. eigenvalues --   -0.64909  -0.63277  -0.60680  -0.60275  -0.59537
 Alpha  occ. eigenvalues --   -0.59081  -0.58476  -0.57301  -0.56609  -0.55317
 Alpha  occ. eigenvalues --   -0.54930  -0.53878  -0.53095  -0.52559  -0.51450
 Alpha  occ. eigenvalues --   -0.50876  -0.50254  -0.49777  -0.48942  -0.48380
 Alpha  occ. eigenvalues --   -0.46866  -0.46179  -0.45329  -0.44164  -0.43830
 Alpha  occ. eigenvalues --   -0.42819  -0.42528  -0.41314  -0.36270  -0.34756
 Alpha  occ. eigenvalues --   -0.34559
 Alpha virt. eigenvalues --   -0.01613  -0.00909  -0.00407   0.00942   0.01184
 Alpha virt. eigenvalues --    0.01389   0.02340   0.03207   0.03482   0.03862
 Alpha virt. eigenvalues --    0.04546   0.04938   0.05058   0.05787   0.05833
 Alpha virt. eigenvalues --    0.06759   0.06930   0.07347   0.07606   0.08050
 Alpha virt. eigenvalues --    0.08467   0.09031   0.09517   0.10088   0.10351
 Alpha virt. eigenvalues --    0.10437   0.11145   0.11416   0.12020   0.12394
 Alpha virt. eigenvalues --    0.12575   0.13172   0.13307   0.13788   0.13946
 Alpha virt. eigenvalues --    0.14277   0.14326   0.14665   0.15309   0.15622
 Alpha virt. eigenvalues --    0.15683   0.16109   0.16181   0.16498   0.16609
 Alpha virt. eigenvalues --    0.16967   0.17090   0.17789   0.17834   0.18058
 Alpha virt. eigenvalues --    0.18435   0.19126   0.19421   0.19753   0.20113
 Alpha virt. eigenvalues --    0.20503   0.21029   0.21360   0.21830   0.22020
 Alpha virt. eigenvalues --    0.22124   0.22918   0.23089   0.23306   0.23791
 Alpha virt. eigenvalues --    0.24449   0.24775   0.25252   0.25642   0.25968
 Alpha virt. eigenvalues --    0.26288   0.26599   0.26879   0.27062   0.27706
 Alpha virt. eigenvalues --    0.27969   0.28510   0.28845   0.29227   0.29607
 Alpha virt. eigenvalues --    0.30249   0.30349   0.31223   0.31492   0.32083
 Alpha virt. eigenvalues --    0.32289   0.33156   0.33865   0.34563   0.34847
 Alpha virt. eigenvalues --    0.35323   0.35559   0.35823   0.36523   0.37126
 Alpha virt. eigenvalues --    0.37853   0.38169   0.39091   0.39366   0.40323
 Alpha virt. eigenvalues --    0.40592   0.40945   0.41594   0.42395   0.42615
 Alpha virt. eigenvalues --    0.43499   0.44215   0.44409   0.45108   0.45668
 Alpha virt. eigenvalues --    0.46435   0.46854   0.47632   0.48227   0.49371
 Alpha virt. eigenvalues --    0.50346   0.50744   0.50826   0.51487   0.52737
 Alpha virt. eigenvalues --    0.53806   0.54408   0.54457   0.55570   0.56062
 Alpha virt. eigenvalues --    0.56959   0.57324   0.58703   0.59376   0.59664
 Alpha virt. eigenvalues --    0.61344   0.61650   0.62049   0.63543   0.63768
 Alpha virt. eigenvalues --    0.64219   0.65091   0.65462   0.66576   0.67107
 Alpha virt. eigenvalues --    0.68090   0.68561   0.69326   0.70024   0.70346
 Alpha virt. eigenvalues --    0.71703   0.72133   0.73040   0.73536   0.74343
 Alpha virt. eigenvalues --    0.75396   0.76053   0.76326   0.76837   0.77749
 Alpha virt. eigenvalues --    0.79280   0.79835   0.80293   0.80477   0.83164
 Alpha virt. eigenvalues --    0.83894   0.85906   0.86762   0.87616   0.89179
 Alpha virt. eigenvalues --    0.89746   0.93271   0.93690   0.94931   0.96325
 Alpha virt. eigenvalues --    1.00449   1.01499   1.02435   1.02899   1.03382
 Alpha virt. eigenvalues --    1.05010   1.07134   1.07448   1.09407   1.10462
 Alpha virt. eigenvalues --    1.11467   1.13613   1.14457   1.16019   1.16739
 Alpha virt. eigenvalues --    1.17654   1.17773   1.18929   1.20072   1.20638
 Alpha virt. eigenvalues --    1.21767   1.22402   1.23244   1.24403   1.25604
 Alpha virt. eigenvalues --    1.26268   1.27072   1.28231   1.29696   1.30553
 Alpha virt. eigenvalues --    1.31350   1.31983   1.34723   1.36400   1.37485
 Alpha virt. eigenvalues --    1.38631   1.40181   1.41451   1.42871   1.43789
 Alpha virt. eigenvalues --    1.45269   1.47226   1.47701   1.48121   1.49650
 Alpha virt. eigenvalues --    1.50195   1.52216   1.53721   1.54182   1.55267
 Alpha virt. eigenvalues --    1.55986   1.56698   1.57428   1.59222   1.61197
 Alpha virt. eigenvalues --    1.61550   1.62863   1.63975   1.65570   1.65948
 Alpha virt. eigenvalues --    1.67221   1.68219   1.69331   1.70046   1.70869
 Alpha virt. eigenvalues --    1.71167   1.72164   1.73183   1.74055   1.74750
 Alpha virt. eigenvalues --    1.75686   1.76205   1.77709   1.80157   1.80441
 Alpha virt. eigenvalues --    1.81134   1.82294   1.84367   1.85205   1.85833
 Alpha virt. eigenvalues --    1.88972   1.89317   1.90237   1.90891   1.92804
 Alpha virt. eigenvalues --    1.93236   1.94661   1.95427   1.96667   1.98173
 Alpha virt. eigenvalues --    1.99462   2.00673   2.01858   2.03581   2.04597
 Alpha virt. eigenvalues --    2.06125   2.06719   2.07238   2.08560   2.11128
 Alpha virt. eigenvalues --    2.14222   2.15378   2.15805   2.15995   2.17350
 Alpha virt. eigenvalues --    2.20527   2.21046   2.21507   2.22591   2.24458
 Alpha virt. eigenvalues --    2.25244   2.25891   2.28376   2.30140   2.31117
 Alpha virt. eigenvalues --    2.32384   2.36065   2.37489   2.38119   2.38283
 Alpha virt. eigenvalues --    2.42224   2.42710   2.43975   2.45588   2.49003
 Alpha virt. eigenvalues --    2.51842   2.53945   2.58420   2.59396   2.60448
 Alpha virt. eigenvalues --    2.61175   2.62288   2.63192   2.64400   2.65411
 Alpha virt. eigenvalues --    2.65756   2.67268   2.69032   2.69358   2.70043
 Alpha virt. eigenvalues --    2.70581   2.71935   2.73220   2.74428   2.75427
 Alpha virt. eigenvalues --    2.76456   2.77442   2.78202   2.79364   2.80349
 Alpha virt. eigenvalues --    2.80646   2.83155   2.85323   2.87234   2.89611
 Alpha virt. eigenvalues --    2.91434   2.94495   2.95827   2.97557   2.98968
 Alpha virt. eigenvalues --    2.99195   3.01444   3.04313   3.05416   3.06045
 Alpha virt. eigenvalues --    3.08812   3.09760   3.11505   3.12074   3.12882
 Alpha virt. eigenvalues --    3.15313   3.18230   3.21781   3.22672   3.23755
 Alpha virt. eigenvalues --    3.24360   3.25584   3.26382   3.27501   3.28055
 Alpha virt. eigenvalues --    3.29451   3.33706   3.35086   3.41866   3.42217
 Alpha virt. eigenvalues --    3.43738   3.44519   3.45327   3.47116   3.48814
 Alpha virt. eigenvalues --    3.50793   3.64727   3.65199   3.68113   3.68712
 Alpha virt. eigenvalues --    3.82419   3.82903   3.86670   3.87642   3.93644
 Alpha virt. eigenvalues --    3.94378   3.94728   3.95693   3.99427   3.99871
 Alpha virt. eigenvalues --    4.01675   4.02373   4.04488   4.05242   4.06972
 Alpha virt. eigenvalues --    4.09711   4.11676   4.12973   4.13847   4.15315
 Alpha virt. eigenvalues --    4.15943   4.24376   4.28515   4.30898   4.36007
 Alpha virt. eigenvalues --    4.38468   4.50031   4.82875   4.84596   4.88605
 Alpha virt. eigenvalues --    4.94884   4.99191   5.16727   5.17444   5.23513
 Alpha virt. eigenvalues --    5.25692   5.26615   5.30362   5.43608   5.54117
 Alpha virt. eigenvalues --    5.60138   5.61610   5.64747   5.68390   5.84257
 Alpha virt. eigenvalues --    5.85384   5.86351   5.87359   6.12028   6.16822
 Alpha virt. eigenvalues --    7.63228   7.65275   7.65981   7.74813   7.79440
 Alpha virt. eigenvalues --   10.07287  10.19143  10.21628  10.23191  24.17844
 Alpha virt. eigenvalues --   24.21460  24.24448  24.26520  24.37418  24.38587
 Alpha virt. eigenvalues --   26.34073  26.40958  26.85745  32.94004  36.04526
 Alpha virt. eigenvalues --   36.10752  43.76246  43.78455  43.79570  50.46990
 Alpha virt. eigenvalues --   50.47656  50.53576  50.54939  50.59536  50.61684
 Alpha virt. eigenvalues --  185.47725 217.12128 982.26645
  Beta  occ. eigenvalues -- -325.38630-102.75094 -39.72898 -34.80238 -34.80183
  Beta  occ. eigenvalues --  -34.79303 -19.78587 -19.78516 -19.74227 -19.73652
  Beta  occ. eigenvalues --  -19.71731 -19.71705 -14.94678 -14.85673 -10.80178
  Beta  occ. eigenvalues --  -10.79392 -10.70669 -10.67965 -10.61813 -10.60583
  Beta  occ. eigenvalues --   -9.82762  -7.47679  -7.47529  -7.47519  -4.72254
  Beta  occ. eigenvalues --   -3.14613  -3.13710  -3.13664  -1.33081  -1.32967
  Beta  occ. eigenvalues --   -1.24095  -1.23576  -1.18996  -1.18973  -1.16594
  Beta  occ. eigenvalues --   -1.08670  -0.94582  -0.91045  -0.86604  -0.82256
  Beta  occ. eigenvalues --   -0.81260  -0.78390  -0.77674  -0.72064  -0.69842
  Beta  occ. eigenvalues --   -0.67389  -0.66523  -0.65635  -0.65362  -0.65197
  Beta  occ. eigenvalues --   -0.63234  -0.62806  -0.60575  -0.59375  -0.58391
  Beta  occ. eigenvalues --   -0.58209  -0.55910  -0.55724  -0.54273  -0.53093
  Beta  occ. eigenvalues --   -0.53017  -0.52021  -0.51598  -0.51375  -0.50818
  Beta  occ. eigenvalues --   -0.50077  -0.49831  -0.48372  -0.48014  -0.46890
  Beta  occ. eigenvalues --   -0.45947  -0.45352  -0.44015  -0.43791  -0.43393
  Beta  occ. eigenvalues --   -0.42343  -0.40926  -0.38087  -0.34559  -0.34413
  Beta virt. eigenvalues --   -0.04906  -0.01552  -0.00703  -0.00366   0.00961
  Beta virt. eigenvalues --    0.01205   0.01399   0.02347   0.03215   0.03486
  Beta virt. eigenvalues --    0.03906   0.04549   0.04944   0.05065   0.05798
  Beta virt. eigenvalues --    0.05840   0.06767   0.06938   0.07350   0.07622
  Beta virt. eigenvalues --    0.08077   0.08476   0.09043   0.09536   0.10110
  Beta virt. eigenvalues --    0.10358   0.10450   0.11169   0.11425   0.12031
  Beta virt. eigenvalues --    0.12417   0.12586   0.13203   0.13315   0.13803
  Beta virt. eigenvalues --    0.13983   0.14283   0.14386   0.14676   0.15388
  Beta virt. eigenvalues --    0.15627   0.15730   0.16122   0.16191   0.16517
  Beta virt. eigenvalues --    0.16627   0.16984   0.17206   0.17808   0.17840
  Beta virt. eigenvalues --    0.18085   0.18449   0.19163   0.19477   0.19771
  Beta virt. eigenvalues --    0.20181   0.20532   0.21060   0.21379   0.21855
  Beta virt. eigenvalues --    0.22066   0.22174   0.22928   0.23119   0.23338
  Beta virt. eigenvalues --    0.23851   0.24475   0.24783   0.25271   0.25660
  Beta virt. eigenvalues --    0.25976   0.26303   0.26635   0.26918   0.27115
  Beta virt. eigenvalues --    0.27784   0.28000   0.28539   0.28894   0.29238
  Beta virt. eigenvalues --    0.29613   0.30284   0.30379   0.31254   0.31519
  Beta virt. eigenvalues --    0.32123   0.32323   0.33190   0.33899   0.34592
  Beta virt. eigenvalues --    0.34899   0.35348   0.35664   0.35916   0.36648
  Beta virt. eigenvalues --    0.37218   0.37870   0.38212   0.39144   0.39394
  Beta virt. eigenvalues --    0.40361   0.40615   0.40987   0.41622   0.42431
  Beta virt. eigenvalues --    0.42706   0.43547   0.44232   0.44466   0.45157
  Beta virt. eigenvalues --    0.45746   0.46458   0.46904   0.47713   0.48332
  Beta virt. eigenvalues --    0.49401   0.50399   0.50854   0.50917   0.51523
  Beta virt. eigenvalues --    0.52842   0.53905   0.54514   0.54602   0.55620
  Beta virt. eigenvalues --    0.56152   0.57012   0.57440   0.58802   0.59440
  Beta virt. eigenvalues --    0.59700   0.61368   0.61659   0.62082   0.63563
  Beta virt. eigenvalues --    0.63790   0.64255   0.65117   0.65499   0.66614
  Beta virt. eigenvalues --    0.67133   0.68139   0.68587   0.69372   0.70057
  Beta virt. eigenvalues --    0.70361   0.71737   0.72199   0.73111   0.73543
  Beta virt. eigenvalues --    0.74368   0.75435   0.76081   0.76343   0.76876
  Beta virt. eigenvalues --    0.77778   0.79320   0.79876   0.80343   0.80550
  Beta virt. eigenvalues --    0.83271   0.84126   0.85970   0.86774   0.87914
  Beta virt. eigenvalues --    0.89644   0.90070   0.93401   0.93865   0.95021
  Beta virt. eigenvalues --    0.96509   1.00725   1.01708   1.02553   1.03013
  Beta virt. eigenvalues --    1.03550   1.05083   1.07178   1.07504   1.09492
  Beta virt. eigenvalues --    1.10640   1.11585   1.13698   1.14510   1.16137
  Beta virt. eigenvalues --    1.16785   1.17689   1.17834   1.18963   1.20102
  Beta virt. eigenvalues --    1.20805   1.21787   1.22461   1.23339   1.24483
  Beta virt. eigenvalues --    1.25637   1.26311   1.27140   1.28289   1.29774
  Beta virt. eigenvalues --    1.30617   1.31380   1.32115   1.34787   1.36504
  Beta virt. eigenvalues --    1.37523   1.38708   1.40288   1.41568   1.43114
  Beta virt. eigenvalues --    1.43934   1.45313   1.47277   1.47734   1.48154
  Beta virt. eigenvalues --    1.49671   1.50269   1.52233   1.53770   1.54206
  Beta virt. eigenvalues --    1.55297   1.56068   1.56732   1.57492   1.59238
  Beta virt. eigenvalues --    1.61431   1.61970   1.62910   1.64122   1.65860
  Beta virt. eigenvalues --    1.66060   1.67253   1.68306   1.69370   1.70106
  Beta virt. eigenvalues --    1.70899   1.71201   1.72219   1.73206   1.74082
  Beta virt. eigenvalues --    1.74783   1.75748   1.76249   1.77761   1.80270
  Beta virt. eigenvalues --    1.80513   1.81243   1.82327   1.84482   1.85299
  Beta virt. eigenvalues --    1.86136   1.89129   1.89362   1.90287   1.90974
  Beta virt. eigenvalues --    1.92851   1.93413   1.94943   1.95616   1.96903
  Beta virt. eigenvalues --    1.98252   1.99526   2.01090   2.02161   2.03964
  Beta virt. eigenvalues --    2.05035   2.06283   2.06903   2.07512   2.08671
  Beta virt. eigenvalues --    2.11241   2.14341   2.15408   2.15913   2.16045
  Beta virt. eigenvalues --    2.17492   2.20789   2.21234   2.21776   2.22675
  Beta virt. eigenvalues --    2.24488   2.25747   2.26026   2.29283   2.30712
  Beta virt. eigenvalues --    2.31620   2.32974   2.36485   2.37723   2.38447
  Beta virt. eigenvalues --    2.39087   2.42401   2.43122   2.45098   2.45716
  Beta virt. eigenvalues --    2.49104   2.51924   2.54010   2.58532   2.59400
  Beta virt. eigenvalues --    2.60478   2.61237   2.62678   2.63241   2.64510
  Beta virt. eigenvalues --    2.65453   2.65800   2.67381   2.69096   2.69441
  Beta virt. eigenvalues --    2.70054   2.70729   2.72052   2.73229   2.74467
  Beta virt. eigenvalues --    2.75499   2.76613   2.77467   2.78283   2.79444
  Beta virt. eigenvalues --    2.80480   2.80769   2.83178   2.85355   2.87264
  Beta virt. eigenvalues --    2.89729   2.91481   2.94545   2.95859   2.97635
  Beta virt. eigenvalues --    2.99025   2.99298   3.01523   3.04452   3.05597
  Beta virt. eigenvalues --    3.06151   3.08927   3.09970   3.11587   3.12123
  Beta virt. eigenvalues --    3.12905   3.15363   3.18293   3.21812   3.22716
  Beta virt. eigenvalues --    3.23796   3.24412   3.25612   3.26403   3.27606
  Beta virt. eigenvalues --    3.28061   3.29509   3.33729   3.35156   3.41885
  Beta virt. eigenvalues --    3.42278   3.43785   3.44558   3.45365   3.47200
  Beta virt. eigenvalues --    3.48899   3.50940   3.64835   3.65305   3.68170
  Beta virt. eigenvalues --    3.68812   3.82546   3.83074   3.86698   3.87684
  Beta virt. eigenvalues --    3.93655   3.94446   3.94738   3.95699   4.00285
  Beta virt. eigenvalues --    4.01204   4.03606   4.04409   4.05184   4.05581
  Beta virt. eigenvalues --    4.08792   4.12616   4.13550   4.13964   4.14389
  Beta virt. eigenvalues --    4.15970   4.17923   4.26349   4.29266   4.31377
  Beta virt. eigenvalues --    4.36322   4.38740   4.50322   4.82877   4.84605
  Beta virt. eigenvalues --    4.88745   4.94893   4.99318   5.16724   5.17449
  Beta virt. eigenvalues --    5.23526   5.25802   5.26618   5.30427   5.43680
  Beta virt. eigenvalues --    5.54326   5.60162   5.61736   5.64757   5.68418
  Beta virt. eigenvalues --    5.84319   5.85441   5.86358   5.87358   6.12107
  Beta virt. eigenvalues --    6.16928   7.65112   7.67244   7.67377   7.81273
  Beta virt. eigenvalues --    7.86334  10.07386  10.22547  10.23416  10.27154
  Beta virt. eigenvalues --   24.17847  24.21457  24.24448  24.26528  24.37417
  Beta virt. eigenvalues --   24.38591  26.34107  26.40992  26.85897  32.96905
  Beta virt. eigenvalues --   36.04526  36.10953  43.79025  43.79674  43.82599
  Beta virt. eigenvalues --   50.47002  50.47686  50.53571  50.54935  50.59612
  Beta virt. eigenvalues --   50.61773 185.48748 217.12177 982.26836
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.772126  -0.426903   0.416263   0.413420   0.308941  -0.042602
     2  C   -0.426903   9.440923  -0.029872  -0.064689   0.107977   0.549437
     3  H    0.416263  -0.029872   0.510206  -0.018666  -0.042268  -0.011048
     4  H    0.413420  -0.064689  -0.018666   0.507665  -0.034665  -0.007885
     5  H    0.308941   0.107977  -0.042268  -0.034665   0.510272   0.006650
     6  H   -0.042602   0.549437  -0.011048  -0.007885   0.006650   0.368856
     7  C   -0.000373   0.010684   0.000006  -0.000017   0.000094   0.000647
     8  C   -0.007611  -0.011894   0.000371  -0.000436  -0.000107   0.002487
     9  H   -0.000007  -0.001087   0.000013   0.000001  -0.000019   0.000014
    10  H   -0.000034   0.000218   0.000003  -0.000001  -0.000006   0.000014
    11  H   -0.000012   0.000780  -0.000009   0.000002   0.000010   0.000044
    12  H   -0.000025  -0.000556   0.000013  -0.000023  -0.000012   0.000107
    13  Cu   0.025018   0.001066   0.000104  -0.000003   0.000687   0.006511
    14  Cl   0.001438   0.044060   0.000756  -0.000431  -0.001271   0.003170
    15  O    0.002250  -0.043204   0.000096  -0.000117   0.000097  -0.002443
    16  O    0.001905  -0.030700  -0.000097   0.000087   0.000061  -0.001485
    17  H   -0.000184  -0.000787   0.000107  -0.000025  -0.000084  -0.000022
    18  H   -0.002657   0.016755  -0.000203   0.000000   0.000587   0.000411
    19  H    0.000257   0.003408   0.000055  -0.000078   0.000047   0.000462
    20  H   -0.001591   0.008148  -0.000014   0.000089   0.000103   0.000278
    21  N   -0.049779  -0.585456  -0.023005   0.026453  -0.011609  -0.039797
    22  C    0.026483  -2.408248  -0.018553  -0.014617  -0.059919  -0.141857
    23  O    0.030931  -0.130546  -0.003139  -0.000905   0.011321   0.002677
    24  O   -0.001424   0.123301   0.000623   0.011272  -0.006206   0.003081
    25  H   -0.003207  -0.096522   0.002296   0.005566  -0.002131  -0.007728
    26  H   -0.010921   0.043754  -0.007788  -0.001151   0.006200   0.002225
    27  H    0.006357   0.057652   0.003192  -0.002684  -0.007121   0.003674
    28  H    0.070033  -0.371131   0.013730   0.004271  -0.007074  -0.020503
    29  C   -0.012882   0.034715  -0.002094   0.000009   0.001369  -0.000798
    30  N   -0.000661  -0.000293  -0.000206   0.000051   0.000460  -0.000386
    31  O   -0.003270   0.004689  -0.000774  -0.000286   0.001797  -0.005223
    32  O   -0.000368  -0.000655  -0.000072  -0.000011   0.000021   0.000958
    33  H    0.000064   0.000197   0.000019  -0.000012  -0.000008  -0.000201
    34  H   -0.000243  -0.000492  -0.000015  -0.000009   0.000059   0.000088
    35  H    0.000170  -0.001287  -0.000010  -0.000018   0.000043   0.000081
               7          8          9         10         11         12
     1  C   -0.000373  -0.007611  -0.000007  -0.000034  -0.000012  -0.000025
     2  C    0.010684  -0.011894  -0.001087   0.000218   0.000780  -0.000556
     3  H    0.000006   0.000371   0.000013   0.000003  -0.000009   0.000013
     4  H   -0.000017  -0.000436   0.000001  -0.000001   0.000002  -0.000023
     5  H    0.000094  -0.000107  -0.000019  -0.000006   0.000010  -0.000012
     6  H    0.000647   0.002487   0.000014   0.000014   0.000044   0.000107
     7  C    6.068365  -0.381966   0.287954   0.422316   0.444996  -0.032405
     8  C   -0.381966  10.321648   0.135325  -0.029542  -0.100108   0.545611
     9  H    0.287954   0.135325   0.496923  -0.027731  -0.033739   0.003000
    10  H    0.422316  -0.029542  -0.027731   0.496613  -0.029509   0.001147
    11  H    0.444996  -0.100108  -0.033739  -0.029509   0.540024  -0.019297
    12  H   -0.032405   0.545611   0.003000   0.001147  -0.019297   0.379606
    13  Cu  -0.030289  -0.406654   0.000005   0.002772   0.009212  -0.000816
    14  Cl  -0.000391   0.165773   0.002277  -0.000322  -0.000219   0.001748
    15  O    0.000397   0.030255  -0.000238   0.000322  -0.000430   0.001018
    16  O   -0.003402   0.087928  -0.001238   0.000872  -0.000757   0.002891
    17  H   -0.000846  -0.011029   0.000368   0.000159  -0.000087  -0.000002
    18  H    0.000383  -0.001026  -0.000327  -0.000079   0.000097  -0.000536
    19  H    0.002161   0.017067   0.000084   0.000126  -0.000116   0.001341
    20  H    0.004417   0.009864  -0.000021  -0.000055   0.000118  -0.002075
    21  N   -0.000617  -0.011211  -0.000151  -0.000135  -0.000338   0.000960
    22  C   -0.006820   0.064888   0.001351   0.000717  -0.001696   0.002883
    23  O    0.003007  -0.014832   0.000067   0.000232  -0.000053  -0.002217
    24  O    0.000124   0.000492  -0.000010   0.000004   0.000002   0.000146
    25  H   -0.000001   0.001454   0.000004   0.000008  -0.000011   0.000053
    26  H    0.000605   0.005175  -0.000186   0.000005   0.000046   0.000156
    27  H   -0.000826   0.015188   0.000191   0.000106  -0.000067   0.000344
    28  H   -0.013470  -0.140327   0.001526  -0.000788  -0.001004  -0.002436
    29  C   -0.073058  -3.263885  -0.063270  -0.012002  -0.015571  -0.138195
    30  N   -0.082077  -0.554798  -0.019654  -0.028278   0.042737  -0.073117
    31  O    0.024293  -0.107813   0.005208  -0.003761  -0.004239   0.007160
    32  O   -0.030347   0.206167  -0.004806   0.003800   0.002610  -0.004619
    33  H    0.022650  -0.173882  -0.000390  -0.000373   0.005998  -0.002779
    34  H    0.003624   0.009296   0.005754  -0.002440  -0.000500   0.000184
    35  H    0.017213   0.026809   0.001717  -0.001332  -0.004641   0.006478
              13         14         15         16         17         18
     1  C    0.025018   0.001438   0.002250   0.001905  -0.000184  -0.002657
     2  C    0.001066   0.044060  -0.043204  -0.030700  -0.000787   0.016755
     3  H    0.000104   0.000756   0.000096  -0.000097   0.000107  -0.000203
     4  H   -0.000003  -0.000431  -0.000117   0.000087  -0.000025   0.000000
     5  H    0.000687  -0.001271   0.000097   0.000061  -0.000084   0.000587
     6  H    0.006511   0.003170  -0.002443  -0.001485  -0.000022   0.000411
     7  C   -0.030289  -0.000391   0.000397  -0.003402  -0.000846   0.000383
     8  C   -0.406654   0.165773   0.030255   0.087928  -0.011029  -0.001026
     9  H    0.000005   0.002277  -0.000238  -0.001238   0.000368  -0.000327
    10  H    0.002772  -0.000322   0.000322   0.000872   0.000159  -0.000079
    11  H    0.009212  -0.000219  -0.000430  -0.000757  -0.000087   0.000097
    12  H   -0.000816   0.001748   0.001018   0.002891  -0.000002  -0.000536
    13  Cu  31.282434  -0.476602  -0.082518   0.056520   0.006992  -0.018664
    14  Cl  -0.476602  18.282290  -0.040400  -0.050372   0.017542   0.004654
    15  O   -0.082518  -0.040400   7.899130   0.010820   0.000829  -0.000178
    16  O    0.056520  -0.050372   0.010820   7.822805   0.311103   0.303275
    17  H    0.006992   0.017542   0.000829   0.311103   0.373477  -0.024462
    18  H   -0.018664   0.004654  -0.000178   0.303275  -0.024462   0.391736
    19  H    0.007046   0.021608   0.305991   0.000869  -0.000431   0.000181
    20  H   -0.031811   0.010251   0.306967  -0.000239   0.000186  -0.000028
    21  N   -0.146560  -0.023518   0.011996   0.029560  -0.001183  -0.004039
    22  C   -0.501814   0.021521   0.118114   0.026558   0.003483  -0.010503
    23  O    0.188581  -0.046529  -0.049996  -0.033180  -0.001221   0.001952
    24  O   -0.012645   0.001924   0.002061  -0.000998   0.000014   0.000187
    25  H   -0.005626   0.003072   0.000586  -0.000056   0.000072  -0.000089
    26  H   -0.019843  -0.001663   0.000393   0.001722  -0.000299   0.000652
    27  H    0.019872   0.004273  -0.000049  -0.001820   0.001023  -0.002733
    28  H    0.150669   0.007306  -0.003013  -0.003442   0.002377  -0.004908
    29  C   -0.733682  -0.188058   0.071936  -0.005078   0.006174  -0.002053
    30  N   -0.200279  -0.004030  -0.067236  -0.079106   0.002272   0.013274
    31  O   -0.026240  -0.042787   0.011477  -0.001720  -0.000216  -0.001038
    32  O   -0.005804   0.000140  -0.002214  -0.000176   0.000189  -0.000134
    33  H   -0.023041  -0.000652   0.000874   0.000844  -0.000053   0.000292
    34  H   -0.019704   0.023134   0.008446  -0.001032   0.000864   0.000619
    35  H   -0.055703   0.040654   0.001146  -0.002505   0.000583  -0.000940
              19         20         21         22         23         24
     1  C    0.000257  -0.001591  -0.049779   0.026483   0.030931  -0.001424
     2  C    0.003408   0.008148  -0.585456  -2.408248  -0.130546   0.123301
     3  H    0.000055  -0.000014  -0.023005  -0.018553  -0.003139   0.000623
     4  H   -0.000078   0.000089   0.026453  -0.014617  -0.000905   0.011272
     5  H    0.000047   0.000103  -0.011609  -0.059919   0.011321  -0.006206
     6  H    0.000462   0.000278  -0.039797  -0.141857   0.002677   0.003081
     7  C    0.002161   0.004417  -0.000617  -0.006820   0.003007   0.000124
     8  C    0.017067   0.009864  -0.011211   0.064888  -0.014832   0.000492
     9  H    0.000084  -0.000021  -0.000151   0.001351   0.000067  -0.000010
    10  H    0.000126  -0.000055  -0.000135   0.000717   0.000232   0.000004
    11  H   -0.000116   0.000118  -0.000338  -0.001696  -0.000053   0.000002
    12  H    0.001341  -0.002075   0.000960   0.002883  -0.002217   0.000146
    13  Cu   0.007046  -0.031811  -0.146560  -0.501814   0.188581  -0.012645
    14  Cl   0.021608   0.010251  -0.023518   0.021521  -0.046529   0.001924
    15  O    0.305991   0.306967   0.011996   0.118114  -0.049996   0.002061
    16  O    0.000869  -0.000239   0.029560   0.026558  -0.033180  -0.000998
    17  H   -0.000431   0.000186  -0.001183   0.003483  -0.001221   0.000014
    18  H    0.000181  -0.000028  -0.004039  -0.010503   0.001952   0.000187
    19  H    0.377304  -0.020851   0.000253  -0.006113  -0.001957   0.000021
    20  H   -0.020851   0.394275   0.000449  -0.015176   0.003000  -0.001632
    21  N    0.000253   0.000449   7.002219   0.212788   0.015468  -0.003442
    22  C   -0.006113  -0.015176   0.212788   7.926818   0.188597   0.176216
    23  O   -0.001957   0.003000   0.015468   0.188597   7.985080  -0.092235
    24  O    0.000021  -0.001632  -0.003442   0.176216  -0.092235   7.698260
    25  H    0.000487  -0.000229  -0.001024   0.126674   0.013749   0.224259
    26  H    0.000117   0.000167   0.326715  -0.008165   0.009495   0.002259
    27  H    0.000018  -0.000453   0.262620  -0.004647  -0.011622  -0.003120
    28  H   -0.001413   0.000423   0.234177   0.152997  -0.023452  -0.007653
    29  C   -0.016108  -0.009868   0.017784   0.061696   0.020541  -0.000185
    30  N    0.001744   0.008286   0.006187  -0.014379   0.007345  -0.000351
    31  O    0.002782  -0.000373   0.086548   0.011095  -0.042633   0.002114
    32  O    0.000042  -0.000986   0.002099   0.000142  -0.000814   0.000033
    33  H    0.000073   0.000122   0.002232   0.002296   0.000355   0.000004
    34  H   -0.000710   0.000956   0.000101   0.000524   0.001879  -0.000014
    35  H    0.000408   0.000673   0.000826   0.000649  -0.001238  -0.000010
              25         26         27         28         29         30
     1  C   -0.003207  -0.010921   0.006357   0.070033  -0.012882  -0.000661
     2  C   -0.096522   0.043754   0.057652  -0.371131   0.034715  -0.000293
     3  H    0.002296  -0.007788   0.003192   0.013730  -0.002094  -0.000206
     4  H    0.005566  -0.001151  -0.002684   0.004271   0.000009   0.000051
     5  H   -0.002131   0.006200  -0.007121  -0.007074   0.001369   0.000460
     6  H   -0.007728   0.002225   0.003674  -0.020503  -0.000798  -0.000386
     7  C   -0.000001   0.000605  -0.000826  -0.013470  -0.073058  -0.082077
     8  C    0.001454   0.005175   0.015188  -0.140327  -3.263885  -0.554798
     9  H    0.000004  -0.000186   0.000191   0.001526  -0.063270  -0.019654
    10  H    0.000008   0.000005   0.000106  -0.000788  -0.012002  -0.028278
    11  H   -0.000011   0.000046  -0.000067  -0.001004  -0.015571   0.042737
    12  H    0.000053   0.000156   0.000344  -0.002436  -0.138195  -0.073117
    13  Cu  -0.005626  -0.019843   0.019872   0.150669  -0.733682  -0.200279
    14  Cl   0.003072  -0.001663   0.004273   0.007306  -0.188058  -0.004030
    15  O    0.000586   0.000393  -0.000049  -0.003013   0.071936  -0.067236
    16  O   -0.000056   0.001722  -0.001820  -0.003442  -0.005078  -0.079106
    17  H    0.000072  -0.000299   0.001023   0.002377   0.006174   0.002272
    18  H   -0.000089   0.000652  -0.002733  -0.004908  -0.002053   0.013274
    19  H    0.000487   0.000117   0.000018  -0.001413  -0.016108   0.001744
    20  H   -0.000229   0.000167  -0.000453   0.000423  -0.009868   0.008286
    21  N   -0.001024   0.326715   0.262620   0.234177   0.017784   0.006187
    22  C    0.126674  -0.008165  -0.004647   0.152997   0.061696  -0.014379
    23  O    0.013749   0.009495  -0.011622  -0.023452   0.020541   0.007345
    24  O    0.224259   0.002259  -0.003120  -0.007653  -0.000185  -0.000351
    25  H    0.415127  -0.002081   0.002065   0.002890  -0.000629  -0.000300
    26  H   -0.002081   0.328048  -0.021696  -0.049534   0.011083   0.000678
    27  H    0.002065  -0.021696   0.321815  -0.004276  -0.007740  -0.002766
    28  H    0.002890  -0.049534  -0.004276   0.513846  -0.005368  -0.003201
    29  C   -0.000629   0.011083  -0.007740  -0.005368   8.806758   0.474462
    30  N   -0.000300   0.000678  -0.002766  -0.003201   0.474462   6.887445
    31  O   -0.000436   0.010448  -0.012673  -0.028257   0.252708  -0.020613
    32  O   -0.000020   0.001660   0.001172  -0.028435   0.172459  -0.011029
    33  H    0.000024   0.000361  -0.000393   0.000298   0.167629   0.008335
    34  H   -0.000009   0.000086  -0.000221  -0.000512  -0.032912   0.344440
    35  H    0.000006   0.000109  -0.000066  -0.000209  -0.018687   0.343925
              31         32         33         34         35
     1  C   -0.003270  -0.000368   0.000064  -0.000243   0.000170
     2  C    0.004689  -0.000655   0.000197  -0.000492  -0.001287
     3  H   -0.000774  -0.000072   0.000019  -0.000015  -0.000010
     4  H   -0.000286  -0.000011  -0.000012  -0.000009  -0.000018
     5  H    0.001797   0.000021  -0.000008   0.000059   0.000043
     6  H   -0.005223   0.000958  -0.000201   0.000088   0.000081
     7  C    0.024293  -0.030347   0.022650   0.003624   0.017213
     8  C   -0.107813   0.206167  -0.173882   0.009296   0.026809
     9  H    0.005208  -0.004806  -0.000390   0.005754   0.001717
    10  H   -0.003761   0.003800  -0.000373  -0.002440  -0.001332
    11  H   -0.004239   0.002610   0.005998  -0.000500  -0.004641
    12  H    0.007160  -0.004619  -0.002779   0.000184   0.006478
    13  Cu  -0.026240  -0.005804  -0.023041  -0.019704  -0.055703
    14  Cl  -0.042787   0.000140  -0.000652   0.023134   0.040654
    15  O    0.011477  -0.002214   0.000874   0.008446   0.001146
    16  O   -0.001720  -0.000176   0.000844  -0.001032  -0.002505
    17  H   -0.000216   0.000189  -0.000053   0.000864   0.000583
    18  H   -0.001038  -0.000134   0.000292   0.000619  -0.000940
    19  H    0.002782   0.000042   0.000073  -0.000710   0.000408
    20  H   -0.000373  -0.000986   0.000122   0.000956   0.000673
    21  N    0.086548   0.002099   0.002232   0.000101   0.000826
    22  C    0.011095   0.000142   0.002296   0.000524   0.000649
    23  O   -0.042633  -0.000814   0.000355   0.001879  -0.001238
    24  O    0.002114   0.000033   0.000004  -0.000014  -0.000010
    25  H   -0.000436  -0.000020   0.000024  -0.000009   0.000006
    26  H    0.010448   0.001660   0.000361   0.000086   0.000109
    27  H   -0.012673   0.001172  -0.000393  -0.000221  -0.000066
    28  H   -0.028257  -0.028435   0.000298  -0.000512  -0.000209
    29  C    0.252708   0.172459   0.167629  -0.032912  -0.018687
    30  N   -0.020613  -0.011029   0.008335   0.344440   0.343925
    31  O    8.152478  -0.053227   0.010147   0.005099   0.001110
    32  O   -0.053227   7.646432   0.209644   0.000756  -0.002746
    33  H    0.010147   0.209644   0.443638  -0.000259   0.002366
    34  H    0.005099   0.000756  -0.000259   0.343363  -0.013302
    35  H    0.001110  -0.002746   0.002366  -0.013302   0.362929
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.003148   0.007891   0.000244  -0.000056  -0.000151   0.000552
     2  C    0.007891  -0.017563  -0.000514   0.000504  -0.000844  -0.004322
     3  H    0.000244  -0.000514  -0.000025   0.000016  -0.000045  -0.000116
     4  H   -0.000056   0.000504   0.000016  -0.000023   0.000012   0.000031
     5  H   -0.000151  -0.000844  -0.000045   0.000012   0.000160   0.000099
     6  H    0.000552  -0.004322  -0.000116   0.000031   0.000099   0.000435
     7  C    0.000015  -0.000051  -0.000001   0.000001  -0.000003  -0.000024
     8  C    0.000126  -0.003195  -0.000015  -0.000004   0.000054   0.000019
     9  H    0.000000  -0.000032   0.000000   0.000000   0.000001   0.000001
    10  H    0.000000   0.000005   0.000000   0.000000   0.000000   0.000001
    11  H    0.000001  -0.000021   0.000000   0.000000   0.000000  -0.000001
    12  H   -0.000011   0.000018  -0.000001  -0.000001   0.000003   0.000017
    13  Cu  -0.000349  -0.004654   0.000017   0.000047  -0.000154   0.000279
    14  Cl  -0.000089  -0.005012  -0.000018  -0.000019   0.000153   0.000133
    15  O   -0.000037   0.000772   0.000001  -0.000007   0.000006   0.000077
    16  O   -0.000071   0.000609   0.000002  -0.000004   0.000014   0.000023
    17  H    0.000039  -0.000239  -0.000003   0.000001   0.000001  -0.000007
    18  H   -0.000008  -0.000191  -0.000003   0.000000   0.000011   0.000000
    19  H    0.000021  -0.000338  -0.000002   0.000002   0.000001  -0.000027
    20  H    0.000017  -0.000399  -0.000003   0.000000   0.000005  -0.000016
    21  N   -0.001728   0.007265   0.000040  -0.000050   0.000052   0.000742
    22  C   -0.004105   0.015425   0.000382  -0.000450   0.000801   0.002502
    23  O    0.000801   0.003892   0.000057   0.000026  -0.000272  -0.000380
    24  O   -0.000243  -0.001990  -0.000039   0.000016   0.000087   0.000210
    25  H   -0.000038  -0.000666  -0.000031  -0.000012   0.000067   0.000060
    26  H   -0.000091   0.000991   0.000008   0.000007  -0.000041  -0.000067
    27  H    0.000222  -0.000983  -0.000017   0.000001   0.000020  -0.000048
    28  H    0.000131  -0.003784  -0.000009  -0.000040   0.000124   0.000352
    29  C    0.000071   0.005205   0.000024   0.000012  -0.000099  -0.000291
    30  N    0.000065  -0.000158   0.000002   0.000005  -0.000032  -0.000085
    31  O   -0.000382   0.003913   0.000021  -0.000014   0.000032   0.000222
    32  O   -0.000027  -0.000069  -0.000001  -0.000001   0.000005   0.000030
    33  H    0.000001   0.000080   0.000000   0.000000   0.000000  -0.000007
    34  H    0.000011  -0.000086   0.000000   0.000001  -0.000001  -0.000012
    35  H   -0.000007  -0.000185  -0.000001   0.000000   0.000006   0.000006
               7          8          9         10         11         12
     1  C    0.000015   0.000126   0.000000   0.000000   0.000001  -0.000011
     2  C   -0.000051  -0.003195  -0.000032   0.000005  -0.000021   0.000018
     3  H   -0.000001  -0.000015   0.000000   0.000000   0.000000  -0.000001
     4  H    0.000001  -0.000004   0.000000   0.000000   0.000000  -0.000001
     5  H   -0.000003   0.000054   0.000001   0.000000   0.000000   0.000003
     6  H   -0.000024   0.000019   0.000001   0.000001  -0.000001   0.000017
     7  C    0.001923  -0.003785  -0.000722   0.000514  -0.001185   0.000097
     8  C   -0.003785   0.009250   0.001140  -0.000449   0.000797   0.001371
     9  H   -0.000722   0.001140  -0.000045  -0.000045   0.000135   0.000045
    10  H    0.000514  -0.000449  -0.000045   0.000132  -0.000063  -0.000123
    11  H   -0.001185   0.000797   0.000135  -0.000063   0.001590   0.000325
    12  H    0.000097   0.001371   0.000045  -0.000123   0.000325  -0.000609
    13  Cu   0.002102  -0.007535  -0.000252  -0.000128  -0.000024  -0.000882
    14  Cl  -0.002370   0.016762   0.000225  -0.000002   0.000039   0.000776
    15  O    0.000088  -0.000139  -0.000003  -0.000014   0.000031  -0.000171
    16  O    0.000095  -0.000309   0.000012  -0.000008   0.000020  -0.000033
    17  H   -0.000023  -0.000110  -0.000004   0.000001  -0.000003   0.000012
    18  H   -0.000117   0.000234   0.000011   0.000000   0.000005   0.000008
    19  H   -0.000103  -0.000209  -0.000001   0.000002  -0.000004   0.000075
    20  H   -0.000080   0.000227   0.000004  -0.000001   0.000006   0.000073
    21  N    0.000130  -0.000102  -0.000004  -0.000002   0.000009  -0.000061
    22  C    0.000016   0.001185   0.000004  -0.000029   0.000047  -0.000178
    23  O    0.000164  -0.004313  -0.000042  -0.000002  -0.000008  -0.000098
    24  O   -0.000007   0.000139   0.000001   0.000000   0.000000   0.000009
    25  H   -0.000003   0.000033   0.000000   0.000000   0.000000   0.000000
    26  H    0.000015  -0.000144  -0.000002   0.000000  -0.000001  -0.000004
    27  H    0.000000  -0.000046  -0.000002  -0.000001   0.000001  -0.000003
    28  H   -0.000207   0.002573   0.000050  -0.000002   0.000020   0.000101
    29  C    0.005926  -0.009173  -0.000523   0.000223  -0.000275  -0.001602
    30  N    0.000471  -0.020004  -0.000216   0.000310  -0.000619   0.000878
    31  O   -0.000834   0.009112   0.000136  -0.000066   0.000146  -0.000142
    32  O   -0.001142   0.003047   0.000127  -0.000025   0.000358   0.000084
    33  H    0.000565  -0.001307  -0.000111  -0.000020  -0.000326  -0.000246
    34  H   -0.000305  -0.000222  -0.000041   0.000040  -0.000060   0.000172
    35  H   -0.001360   0.004202   0.000122  -0.000157   0.000204  -0.000005
              13         14         15         16         17         18
     1  C   -0.000349  -0.000089  -0.000037  -0.000071   0.000039  -0.000008
     2  C   -0.004654  -0.005012   0.000772   0.000609  -0.000239  -0.000191
     3  H    0.000017  -0.000018   0.000001   0.000002  -0.000003  -0.000003
     4  H    0.000047  -0.000019  -0.000007  -0.000004   0.000001   0.000000
     5  H   -0.000154   0.000153   0.000006   0.000014   0.000001   0.000011
     6  H    0.000279   0.000133   0.000077   0.000023  -0.000007   0.000000
     7  C    0.002102  -0.002370   0.000088   0.000095  -0.000023  -0.000117
     8  C   -0.007535   0.016762  -0.000139  -0.000309  -0.000110   0.000234
     9  H   -0.000252   0.000225  -0.000003   0.000012  -0.000004   0.000011
    10  H   -0.000128  -0.000002  -0.000014  -0.000008   0.000001   0.000000
    11  H   -0.000024   0.000039   0.000031   0.000020  -0.000003   0.000005
    12  H   -0.000882   0.000776  -0.000171  -0.000033   0.000012   0.000008
    13  Cu   0.888610  -0.058599   0.005697   0.004562   0.000343  -0.000634
    14  Cl  -0.058599   0.164819   0.000582   0.002019  -0.000861   0.000339
    15  O    0.005697   0.000582  -0.006166  -0.000275   0.000008   0.000001
    16  O    0.004562   0.002019  -0.000275  -0.005805   0.000498   0.000726
    17  H    0.000343  -0.000861   0.000008   0.000498  -0.000320  -0.000127
    18  H   -0.000634   0.000339   0.000001   0.000726  -0.000127  -0.000364
    19  H    0.000436  -0.000480   0.000582   0.000012  -0.000009  -0.000001
    20  H   -0.000514   0.000336   0.000848   0.000007  -0.000004   0.000007
    21  N    0.000865  -0.000192  -0.000159  -0.000275   0.000111   0.000067
    22  C    0.011892   0.002208  -0.001535  -0.001002   0.000184   0.000197
    23  O   -0.014643  -0.020124   0.000479   0.000563  -0.000093  -0.000284
    24  O    0.000282   0.000702   0.000038   0.000012   0.000002   0.000007
    25  H    0.000170   0.000160  -0.000016  -0.000003   0.000000   0.000002
    26  H   -0.000286  -0.000072   0.000001   0.000000   0.000004   0.000001
    27  H    0.000265  -0.000042  -0.000003   0.000015  -0.000023  -0.000012
    28  H   -0.000467   0.001604   0.000029   0.000075  -0.000048   0.000066
    29  C    0.007066  -0.013430  -0.000790  -0.000630   0.000234  -0.000187
    30  N   -0.011414  -0.025454   0.001468   0.001105  -0.000229  -0.000369
    31  O   -0.011742   0.005907  -0.000722  -0.000916   0.000220   0.000365
    32  O    0.001417   0.000239  -0.000051  -0.000049   0.000012   0.000027
    33  H    0.000186  -0.000106  -0.000035  -0.000019   0.000002  -0.000012
    34  H    0.001264  -0.001038  -0.000042  -0.000007  -0.000036  -0.000010
    35  H   -0.003274   0.003855  -0.000017   0.000156  -0.000039   0.000044
              19         20         21         22         23         24
     1  C    0.000021   0.000017  -0.001728  -0.004105   0.000801  -0.000243
     2  C   -0.000338  -0.000399   0.007265   0.015425   0.003892  -0.001990
     3  H   -0.000002  -0.000003   0.000040   0.000382   0.000057  -0.000039
     4  H    0.000002   0.000000  -0.000050  -0.000450   0.000026   0.000016
     5  H    0.000001   0.000005   0.000052   0.000801  -0.000272   0.000087
     6  H   -0.000027  -0.000016   0.000742   0.002502  -0.000380   0.000210
     7  C   -0.000103  -0.000080   0.000130   0.000016   0.000164  -0.000007
     8  C   -0.000209   0.000227  -0.000102   0.001185  -0.004313   0.000139
     9  H   -0.000001   0.000004  -0.000004   0.000004  -0.000042   0.000001
    10  H    0.000002  -0.000001  -0.000002  -0.000029  -0.000002   0.000000
    11  H   -0.000004   0.000006   0.000009   0.000047  -0.000008   0.000000
    12  H    0.000075   0.000073  -0.000061  -0.000178  -0.000098   0.000009
    13  Cu   0.000436  -0.000514   0.000865   0.011892  -0.014643   0.000282
    14  Cl  -0.000480   0.000336  -0.000192   0.002208  -0.020124   0.000702
    15  O    0.000582   0.000848  -0.000159  -0.001535   0.000479   0.000038
    16  O    0.000012   0.000007  -0.000275  -0.001002   0.000563   0.000012
    17  H   -0.000009  -0.000004   0.000111   0.000184  -0.000093   0.000002
    18  H   -0.000001   0.000007   0.000067   0.000197  -0.000284   0.000007
    19  H   -0.000443  -0.000219   0.000057   0.000270  -0.000157   0.000011
    20  H   -0.000219  -0.000558   0.000052   0.000346  -0.000334   0.000034
    21  N    0.000057   0.000052  -0.003283  -0.004558   0.001023   0.000211
    22  C    0.000270   0.000346  -0.004558  -0.014940  -0.004750   0.001641
    23  O   -0.000157  -0.000334   0.001023  -0.004750   0.046828  -0.001555
    24  O    0.000011   0.000034   0.000211   0.001641  -0.001555   0.000552
    25  H    0.000003   0.000009   0.000032   0.000223  -0.000155   0.000265
    26  H    0.000000  -0.000001  -0.000125  -0.000364   0.000023   0.000002
    27  H   -0.000003  -0.000003   0.000482   0.000346  -0.000004  -0.000035
    28  H    0.000010   0.000042   0.000850   0.002521  -0.001999   0.000199
    29  C    0.000273  -0.000129   0.000237  -0.003383   0.006713  -0.000314
    30  N   -0.000438  -0.000444   0.000535   0.002238   0.002272  -0.000053
    31  O    0.000250   0.000403  -0.002006  -0.004758  -0.002990   0.000085
    32  O    0.000015   0.000048  -0.000222  -0.000142  -0.000060   0.000003
    33  H    0.000002  -0.000013  -0.000026  -0.000098   0.000044  -0.000002
    34  H   -0.000073  -0.000033   0.000046   0.000099  -0.000002  -0.000002
    35  H    0.000019   0.000016  -0.000042   0.000027  -0.000473   0.000010
              25         26         27         28         29         30
     1  C   -0.000038  -0.000091   0.000222   0.000131   0.000071   0.000065
     2  C   -0.000666   0.000991  -0.000983  -0.003784   0.005205  -0.000158
     3  H   -0.000031   0.000008  -0.000017  -0.000009   0.000024   0.000002
     4  H   -0.000012   0.000007   0.000001  -0.000040   0.000012   0.000005
     5  H    0.000067  -0.000041   0.000020   0.000124  -0.000099  -0.000032
     6  H    0.000060  -0.000067  -0.000048   0.000352  -0.000291  -0.000085
     7  C   -0.000003   0.000015   0.000000  -0.000207   0.005926   0.000471
     8  C    0.000033  -0.000144  -0.000046   0.002573  -0.009173  -0.020004
     9  H    0.000000  -0.000002  -0.000002   0.000050  -0.000523  -0.000216
    10  H    0.000000   0.000000  -0.000001  -0.000002   0.000223   0.000310
    11  H    0.000000  -0.000001   0.000001   0.000020  -0.000275  -0.000619
    12  H    0.000000  -0.000004  -0.000003   0.000101  -0.001602   0.000878
    13  Cu   0.000170  -0.000286   0.000265  -0.000467   0.007066  -0.011414
    14  Cl   0.000160  -0.000072  -0.000042   0.001604  -0.013430  -0.025454
    15  O   -0.000016   0.000001  -0.000003   0.000029  -0.000790   0.001468
    16  O   -0.000003   0.000000   0.000015   0.000075  -0.000630   0.001105
    17  H    0.000000   0.000004  -0.000023  -0.000048   0.000234  -0.000229
    18  H    0.000002   0.000001  -0.000012   0.000066  -0.000187  -0.000369
    19  H    0.000003   0.000000  -0.000003   0.000010   0.000273  -0.000438
    20  H    0.000009  -0.000001  -0.000003   0.000042  -0.000129  -0.000444
    21  N    0.000032  -0.000125   0.000482   0.000850   0.000237   0.000535
    22  C    0.000223  -0.000364   0.000346   0.002521  -0.003383   0.002238
    23  O   -0.000155   0.000023  -0.000004  -0.001999   0.006713   0.002272
    24  O    0.000265   0.000002  -0.000035   0.000199  -0.000314  -0.000053
    25  H   -0.000175  -0.000005  -0.000011   0.000065  -0.000080   0.000002
    26  H   -0.000005   0.000093  -0.000024  -0.000278   0.000306   0.000033
    27  H   -0.000011  -0.000024  -0.000134  -0.000064   0.000011   0.000027
    28  H    0.000065  -0.000278  -0.000064   0.000414  -0.003327  -0.001083
    29  C   -0.000080   0.000306   0.000011  -0.003327   0.007576   0.017716
    30  N    0.000002   0.000033   0.000027  -0.001083   0.017716   0.121596
    31  O   -0.000001   0.000024   0.000070   0.000932  -0.009234  -0.008391
    32  O    0.000001  -0.000016  -0.000002   0.000488  -0.004815  -0.000762
    33  H   -0.000002   0.000006   0.000000  -0.000020   0.001954   0.000676
    34  H    0.000001   0.000001  -0.000002  -0.000020   0.000938  -0.001521
    35  H    0.000003  -0.000009  -0.000006   0.000213  -0.002627  -0.002668
              31         32         33         34         35
     1  C   -0.000382  -0.000027   0.000001   0.000011  -0.000007
     2  C    0.003913  -0.000069   0.000080  -0.000086  -0.000185
     3  H    0.000021  -0.000001   0.000000   0.000000  -0.000001
     4  H   -0.000014  -0.000001   0.000000   0.000001   0.000000
     5  H    0.000032   0.000005   0.000000  -0.000001   0.000006
     6  H    0.000222   0.000030  -0.000007  -0.000012   0.000006
     7  C   -0.000834  -0.001142   0.000565  -0.000305  -0.001360
     8  C    0.009112   0.003047  -0.001307  -0.000222   0.004202
     9  H    0.000136   0.000127  -0.000111  -0.000041   0.000122
    10  H   -0.000066  -0.000025  -0.000020   0.000040  -0.000157
    11  H    0.000146   0.000358  -0.000326  -0.000060   0.000204
    12  H   -0.000142   0.000084  -0.000246   0.000172  -0.000005
    13  Cu  -0.011742   0.001417   0.000186   0.001264  -0.003274
    14  Cl   0.005907   0.000239  -0.000106  -0.001038   0.003855
    15  O   -0.000722  -0.000051  -0.000035  -0.000042  -0.000017
    16  O   -0.000916  -0.000049  -0.000019  -0.000007   0.000156
    17  H    0.000220   0.000012   0.000002  -0.000036  -0.000039
    18  H    0.000365   0.000027  -0.000012  -0.000010   0.000044
    19  H    0.000250   0.000015   0.000002  -0.000073   0.000019
    20  H    0.000403   0.000048  -0.000013  -0.000033   0.000016
    21  N   -0.002006  -0.000222  -0.000026   0.000046  -0.000042
    22  C   -0.004758  -0.000142  -0.000098   0.000099   0.000027
    23  O   -0.002990  -0.000060   0.000044  -0.000002  -0.000473
    24  O    0.000085   0.000003  -0.000002  -0.000002   0.000010
    25  H   -0.000001   0.000001  -0.000002   0.000001   0.000003
    26  H    0.000024  -0.000016   0.000006   0.000001  -0.000009
    27  H    0.000070  -0.000002   0.000000  -0.000002  -0.000006
    28  H    0.000932   0.000488  -0.000020  -0.000020   0.000213
    29  C   -0.009234  -0.004815   0.001954   0.000938  -0.002627
    30  N   -0.008391  -0.000762   0.000676  -0.001521  -0.002668
    31  O    0.051204  -0.000747  -0.000171   0.000268   0.000707
    32  O   -0.000747   0.002690  -0.001043  -0.000005   0.000169
    33  H   -0.000171  -0.001043   0.000800   0.000037  -0.000152
    34  H    0.000268  -0.000005   0.000037  -0.003229   0.000093
    35  H    0.000707   0.000169  -0.000152   0.000093  -0.001838
 Mulliken charges and spin densities:
               1          2
     1  C   -0.510902  -0.000330
     2  C   -0.243441   0.001274
     3  H    0.209979  -0.000029
     4  H    0.177843   0.000001
     5  H    0.215703   0.000073
     6  H    0.330106   0.000388
     7  C   -0.657029  -0.000198
     8  C   -0.428677  -0.000791
     9  H    0.211093  -0.000030
    10  H    0.206954   0.000090
    11  H    0.165728   0.001145
    12  H    0.324265  -0.000102
    13  Cu   0.040809   0.809947
    14  Cl  -0.780347   0.072947
    15  O   -0.493165   0.000530
    16  O   -0.440416   0.001119
    17  H    0.313117  -0.000507
    18  H    0.339541  -0.000202
    19  H    0.303825  -0.000469
    20  H    0.336630  -0.000270
    21  N   -0.337566  -0.000032
    22  C    0.086016   0.002262
    23  O   -0.027710   0.010147
    24  O   -0.116472   0.000276
    25  H    0.321709  -0.000102
    26  H    0.371169  -0.000015
    27  H    0.385411  -0.000007
    28  H    0.565864  -0.000487
    29  C    0.502799   0.003578
    30  N    0.021118   0.075460
    31  O   -0.233575   0.030904
    32  O   -0.101863  -0.000421
    33  H    0.323583   0.000637
    34  H    0.323103  -0.003778
    35  H    0.294800  -0.003008
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.092623  -0.000285
     2  C    0.086665   0.001662
     7  C   -0.073254   0.001006
     8  C   -0.104412  -0.000893
    13  Cu   0.040809   0.809947
    14  Cl  -0.780347   0.072947
    15  O    0.147289  -0.000209
    16  O    0.212241   0.000410
    21  N    0.984879  -0.000541
    22  C    0.086016   0.002262
    23  O   -0.027710   0.010147
    24  O    0.205236   0.000174
    29  C    0.502799   0.003578
    30  N    0.639021   0.068673
    31  O   -0.233575   0.030904
    32  O    0.221720   0.000216
 Electronic spatial extent (au):  <R**2>=           5072.1350
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -6.6511    Y=            -18.8462    Z=             -0.7534  Tot=             19.9996
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -2.4872   YY=            -95.9253   ZZ=            -71.6022
   XY=              9.4819   XZ=             -2.0740   YZ=             -4.0908
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             54.1844   YY=            -39.2538   ZZ=            -14.9306
   XY=              9.4819   XZ=             -2.0740   YZ=             -4.0908
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -103.8645  YYY=           -157.1844  ZZZ=              9.1627  XYY=            -11.1245
  XXY=           -117.1982  XXZ=            -31.3040  XZZ=            -21.5841  YZZ=              7.1909
  YYZ=              0.0723  XYZ=             22.6996
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2172.5899 YYYY=          -1887.0719 ZZZZ=           -370.7538 XXXY=             56.2950
 XXXZ=             76.2888 YYYX=             -7.4925 YYYZ=            -19.3683 ZZZX=             14.2428
 ZZZY=            -12.9007 XXYY=           -625.7128 XXZZ=           -610.5474 YYZZ=           -355.6001
 XXYZ=            -17.8672 YYXZ=            -67.1685 ZZXY=             13.6170
 N-N= 1.983185024898D+03 E-N=-1.081976179178D+04  KE= 2.896921973478D+03
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00011      -0.12215      -0.04359      -0.04074
     2  C(13)              0.00054       0.60870       0.21720       0.20304
     3  H(1)              -0.00001      -0.02672      -0.00953      -0.00891
     4  H(1)               0.00000       0.00836       0.00298       0.00279
     5  H(1)               0.00001       0.02280       0.00814       0.00760
     6  H(1)               0.00014       0.62206       0.22197       0.20750
     7  C(13)              0.00160       1.80365       0.64359       0.60163
     8  C(13)             -0.00250      -2.81466      -1.00434      -0.93887
     9  H(1)              -0.00004      -0.16767      -0.05983      -0.05593
    10  H(1)               0.00019       0.84840       0.30273       0.28300
    11  H(1)               0.00054       2.39929       0.85613       0.80032
    12  H(1)              -0.00003      -0.12446      -0.04441      -0.04151
    13  Cu(63)            -0.28161    -334.01905    -119.18630    -111.41676
    14  Cl(35)             0.04127      18.09362       6.45625       6.03538
    15  O(17)             -0.00501       3.03539       1.08310       1.01250
    16  O(17)             -0.00479       2.90367       1.03610       0.96856
    17  H(1)              -0.00002      -0.10569      -0.03771      -0.03526
    18  H(1)              -0.00007      -0.30052      -0.10723      -0.10024
    19  H(1)              -0.00002      -0.09359      -0.03340      -0.03122
    20  H(1)              -0.00009      -0.39555      -0.14114      -0.13194
    21  N(14)             -0.00026      -0.08475      -0.03024      -0.02827
    22  C(13)              0.00342       3.84030       1.37031       1.28098
    23  O(17)              0.06028     -36.54360     -13.03966     -12.18963
    24  O(17)             -0.00060       0.36274       0.12943       0.12100
    25  H(1)              -0.00002      -0.08603      -0.03070      -0.02870
    26  H(1)               0.00000      -0.02225      -0.00794      -0.00742
    27  H(1)               0.00000       0.00022       0.00008       0.00007
    28  H(1)               0.00000       0.01337       0.00477       0.00446
    29  C(13)             -0.00225      -2.52759      -0.90191      -0.84311
    30  N(14)              0.07783      25.14826       8.97352       8.38856
    31  O(17)              0.05164     -31.30327     -11.16978     -10.44165
    32  O(17)              0.00407      -2.46822      -0.88072      -0.82331
    33  H(1)               0.00035       1.56059       0.55686       0.52056
    34  H(1)              -0.00157      -7.00056      -2.49797      -2.33514
    35  H(1)              -0.00146      -6.52852      -2.32954      -2.17768
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.001293     -0.000437     -0.000856
     2   Atom        0.001976      0.000829     -0.002805
     3   Atom        0.000785     -0.000186     -0.000599
     4   Atom        0.001284     -0.000567     -0.000718
     5   Atom        0.001440     -0.000684     -0.000756
     6   Atom        0.001209     -0.000208     -0.001000
     7   Atom        0.002399      0.001009     -0.003408
     8   Atom        0.002247      0.005522     -0.007768
     9   Atom        0.001380     -0.000106     -0.001274
    10   Atom        0.003107     -0.001150     -0.001957
    11   Atom        0.000784      0.000360     -0.001144
    12   Atom        0.001450     -0.001314     -0.000136
    13   Atom        2.072012      2.122233     -4.194245
    14   Atom       -0.211893      0.425568     -0.213675
    15   Atom       -0.008900     -0.007913      0.016813
    16   Atom       -0.009046     -0.007880      0.016925
    17   Atom       -0.005369     -0.004799      0.010167
    18   Atom       -0.004696     -0.003616      0.008312
    19   Atom       -0.005326     -0.004439      0.009765
    20   Atom       -0.004143     -0.003853      0.007996
    21   Atom        0.001180      0.001215     -0.002396
    22   Atom        0.005564     -0.005682      0.000118
    23   Atom        0.048727     -0.008905     -0.039822
    24   Atom        0.003272     -0.000873     -0.002399
    25   Atom        0.002251     -0.001358     -0.000893
    26   Atom        0.000229      0.001038     -0.001268
    27   Atom        0.000839      0.000426     -0.001265
    28   Atom        0.000300      0.004192     -0.004492
    29   Atom        0.003288      0.009067     -0.012355
    30   Atom        0.175751     -0.083328     -0.092423
    31   Atom       -0.090724      0.167025     -0.076302
    32   Atom        0.000166      0.006023     -0.006189
    33   Atom       -0.000464      0.001975     -0.001511
    34   Atom        0.014606     -0.005026     -0.009580
    35   Atom        0.011417     -0.014066      0.002650
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000888     -0.000136     -0.000064
     2   Atom        0.003189      0.000479      0.000461
     3   Atom        0.000777     -0.000135     -0.000072
     4   Atom        0.000508      0.000078      0.000035
     5   Atom        0.000734     -0.000674     -0.000221
     6   Atom        0.001816      0.000950      0.000684
     7   Atom       -0.004578      0.000583     -0.000866
     8   Atom       -0.006585     -0.002680      0.002994
     9   Atom       -0.002412      0.001195     -0.000981
    10   Atom       -0.001404     -0.000222      0.000092
    11   Atom       -0.001784     -0.000276      0.000439
    12   Atom       -0.003704     -0.004252      0.003583
    13   Atom       -0.022463     -0.185476      0.157687
    14   Atom       -0.056429     -0.000819      0.010417
    15   Atom       -0.000095      0.001111      0.001488
    16   Atom       -0.000258      0.000419     -0.002380
    17   Atom       -0.000099     -0.000607      0.002893
    18   Atom        0.000344     -0.001403     -0.004069
    19   Atom       -0.000186      0.000672     -0.003633
    20   Atom        0.000433      0.002189      0.002928
    21   Atom        0.003215     -0.000614     -0.000648
    22   Atom        0.004854      0.008769      0.004693
    23   Atom        0.043028     -0.005449     -0.000439
    24   Atom       -0.001938      0.001652      0.002469
    25   Atom        0.000075      0.001386      0.000027
    26   Atom        0.001793     -0.000255     -0.000330
    27   Atom        0.002725     -0.001743     -0.001653
    28   Atom        0.005517     -0.000542     -0.000620
    29   Atom       -0.004555     -0.004824      0.002361
    30   Atom       -0.050005      0.011083     -0.002909
    31   Atom        0.006216      0.003998      0.019195
    32   Atom       -0.004481     -0.002762      0.003445
    33   Atom       -0.001633     -0.000337      0.000692
    34   Atom        0.007777     -0.008417     -0.006489
    35   Atom       -0.002282      0.012878      0.000637
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0009    -0.116    -0.041    -0.039  0.0096  0.1284  0.9917
     1 C(13)  Bbb    -0.0008    -0.109    -0.039    -0.036 -0.3925  0.9126 -0.1144
              Bcc     0.0017     0.225     0.080     0.075  0.9197  0.3881 -0.0591
 
              Baa    -0.0029    -0.385    -0.137    -0.128 -0.0384 -0.0910  0.9951
     2 C(13)  Bbb    -0.0018    -0.246    -0.088    -0.082 -0.6443  0.7634  0.0450
              Bcc     0.0047     0.631     0.225     0.210  0.7638  0.6394  0.0880
 
              Baa    -0.0006    -0.330    -0.118    -0.110 -0.4735  0.7857 -0.3980
     3 H(1)   Bbb    -0.0006    -0.326    -0.116    -0.109 -0.1269  0.3863  0.9136
              Bcc     0.0012     0.655     0.234     0.219  0.8716  0.4831 -0.0833
 
              Baa    -0.0007    -0.388    -0.139    -0.129  0.0689 -0.4133  0.9080
     4 H(1)   Bbb    -0.0007    -0.368    -0.131    -0.123 -0.2419  0.8761  0.4172
              Bcc     0.0014     0.756     0.270     0.252  0.9679  0.2483  0.0396
 
              Baa    -0.0010    -0.507    -0.181    -0.169  0.1695  0.3082  0.9361
     5 H(1)   Bbb    -0.0009    -0.486    -0.173    -0.162 -0.3506  0.9066 -0.2350
              Bcc     0.0019     0.993     0.354     0.331  0.9211  0.2884 -0.2617
 
              Baa    -0.0015    -0.777    -0.277    -0.259 -0.4774  0.8384 -0.2630
     6 H(1)   Bbb    -0.0014    -0.721    -0.257    -0.241 -0.3885  0.0671  0.9190
              Bcc     0.0028     1.499     0.535     0.500  0.7881  0.5409  0.2937
 
              Baa    -0.0036    -0.486    -0.173    -0.162  0.1694  0.3405  0.9248
     7 C(13)  Bbb    -0.0028    -0.378    -0.135    -0.126  0.6365  0.6786 -0.3665
              Bcc     0.0064     0.864     0.308     0.288  0.7524 -0.6508  0.1018
 
              Baa    -0.0086    -1.156    -0.412    -0.386  0.1613 -0.1320  0.9780
     8 C(13)  Bbb    -0.0029    -0.388    -0.138    -0.129  0.7790  0.6255 -0.0440
              Bcc     0.0115     1.544     0.551     0.515 -0.6060  0.7690  0.2037
 
              Baa    -0.0019    -1.026    -0.366    -0.342  0.4408  0.8025  0.4020
     9 H(1)   Bbb    -0.0017    -0.919    -0.328    -0.307 -0.4696 -0.1756  0.8653
              Bcc     0.0036     1.945     0.694     0.649  0.7650 -0.5702  0.2995
 
              Baa    -0.0020    -1.051    -0.375    -0.350  0.0238 -0.0716  0.9971
    10 H(1)   Bbb    -0.0016    -0.838    -0.299    -0.279  0.2898  0.9551  0.0617
              Bcc     0.0035     1.888     0.674     0.630  0.9568 -0.2875 -0.0435
 
              Baa    -0.0014    -0.727    -0.259    -0.243 -0.4099 -0.5997  0.6873
    11 H(1)   Bbb    -0.0011    -0.574    -0.205    -0.191  0.5375  0.4499  0.7132
              Bcc     0.0024     1.301     0.464     0.434  0.7369 -0.6618 -0.1379
 
              Baa    -0.0044    -2.326    -0.830    -0.776  0.0498  0.7858 -0.6165
    12 H(1)   Bbb    -0.0035    -1.870    -0.667    -0.624  0.7494  0.3787  0.5432
              Bcc     0.0079     4.196     1.497     1.399  0.6603 -0.4890 -0.5700
 
              Baa    -4.2036  -595.156  -212.367  -198.523  0.0294 -0.0248  0.9993
    13 Cu(63) Bbb     2.0654   292.423   104.344    97.542  0.9131  0.4075 -0.0168
              Bcc     2.1382   302.734   108.023   100.981 -0.4067  0.9129  0.0346
 
              Baa    -0.2169   -11.350    -4.050    -3.786  0.9956  0.0880 -0.0319
    14 Cl(35) Bbb    -0.2138   -11.192    -3.994    -3.733  0.0332 -0.0134  0.9994
              Bcc     0.4307    22.542     8.043     7.519 -0.0875  0.9960  0.0162
 
              Baa    -0.0090     0.649     0.232     0.217  0.9857  0.1604 -0.0517
    15 O(17)  Bbb    -0.0080     0.577     0.206     0.192 -0.1631  0.9853 -0.0518
              Bcc     0.0169    -1.226    -0.438    -0.409  0.0427  0.0595  0.9973
 
              Baa    -0.0091     0.659     0.235     0.220  0.9768  0.2140  0.0038
    16 O(17)  Bbb    -0.0081     0.583     0.208     0.195 -0.2133  0.9722  0.0962
              Bcc     0.0172    -1.242    -0.443    -0.414  0.0169 -0.0948  0.9954
 
              Baa    -0.0054    -2.879    -1.027    -0.960  0.9704 -0.2279  0.0802
    17 H(1)   Bbb    -0.0053    -2.847    -1.016    -0.950  0.2386  0.9563 -0.1691
              Bcc     0.0107     5.725     2.043     1.910 -0.0382  0.1832  0.9823
 
              Baa    -0.0049    -2.637    -0.941    -0.880  0.6357  0.7165  0.2873
    18 H(1)   Bbb    -0.0048    -2.545    -0.908    -0.849  0.7655 -0.6331 -0.1148
              Bcc     0.0097     5.182     1.849     1.729 -0.0996 -0.2929  0.9509
 
              Baa    -0.0054    -2.863    -1.022    -0.955  0.9136  0.4026  0.0561
    19 H(1)   Bbb    -0.0053    -2.830    -1.010    -0.944 -0.4042  0.8849  0.2314
              Bcc     0.0107     5.694     2.032     1.899  0.0435 -0.2341  0.9712
 
              Baa    -0.0046    -2.456    -0.877    -0.819  0.6558  0.7022 -0.2771
    20 H(1)   Bbb    -0.0045    -2.376    -0.848    -0.792  0.7363 -0.6760  0.0295
              Bcc     0.0091     4.832     1.724     1.612  0.1666  0.2234  0.9604
 
              Baa    -0.0025    -0.097    -0.035    -0.032  0.0600  0.1204  0.9909
    21 N(14)  Bbb    -0.0020    -0.078    -0.028    -0.026  0.7125 -0.7004  0.0419
              Bcc     0.0045     0.175     0.062     0.058  0.6991  0.7035 -0.1279
 
              Baa    -0.0083    -1.114    -0.397    -0.371  0.0066  0.8704 -0.4922
    22 C(13)  Bbb    -0.0060    -0.801    -0.286    -0.267  0.6558 -0.3754 -0.6550
              Bcc     0.0143     1.915     0.683     0.639  0.7549  0.3185  0.5733
 
              Baa    -0.0406     2.937     1.048     0.980  0.1523 -0.1933  0.9692
    23 O(17)  Bbb    -0.0313     2.267     0.809     0.756 -0.4465  0.8614  0.2420
              Bcc     0.0719    -5.204    -1.857    -1.736  0.8817  0.4696 -0.0448
 
              Baa    -0.0050     0.360     0.128     0.120 -0.2898 -0.5907  0.7530
    24 O(17)  Bbb     0.0009    -0.062    -0.022    -0.021  0.1572  0.7467  0.6463
              Bcc     0.0041    -0.298    -0.106    -0.099  0.9441 -0.3057  0.1235
 
              Baa    -0.0014    -0.756    -0.270    -0.252 -0.3538  0.0247  0.9350
    25 H(1)   Bbb    -0.0014    -0.725    -0.259    -0.242 -0.0092  0.9995 -0.0299
              Bcc     0.0028     1.481     0.528     0.494  0.9353  0.0192  0.3534
 
              Baa    -0.0013    -0.701    -0.250    -0.234  0.0203  0.1238  0.9921
    26 H(1)   Bbb    -0.0012    -0.642    -0.229    -0.214  0.7839 -0.6179  0.0610
              Bcc     0.0025     1.343     0.479     0.448  0.6205  0.7765 -0.1096
 
              Baa    -0.0023    -1.222    -0.436    -0.407  0.1968  0.3580  0.9127
    27 H(1)   Bbb    -0.0021    -1.119    -0.399    -0.373  0.7122 -0.6920  0.1179
              Bcc     0.0044     2.340     0.835     0.781  0.6738  0.6269 -0.3912
 
              Baa    -0.0046    -2.429    -0.867    -0.810  0.1090  0.0017  0.9940
    28 H(1)   Bbb    -0.0036    -1.919    -0.685    -0.640  0.8096 -0.5804 -0.0877
              Bcc     0.0081     4.348     1.552     1.450  0.5768  0.8143 -0.0647
 
              Baa    -0.0138    -1.848    -0.659    -0.616  0.2599 -0.0478  0.9644
    29 C(13)  Bbb     0.0014     0.187     0.067     0.062  0.8165  0.5441 -0.1931
              Bcc     0.0124     1.661     0.593     0.554 -0.5155  0.8377  0.1805
 
              Baa    -0.0936    -3.610    -1.288    -1.204  0.0890  0.6474  0.7569
    30 N(14)  Bbb    -0.0919    -3.546    -1.265    -1.183  0.1652  0.7398 -0.6522
              Bcc     0.1855     7.156     2.553     2.387  0.9822 -0.1831  0.0411
 
              Baa    -0.0918     6.640     2.369     2.215  0.9697 -0.0052 -0.2443
    31 O(17)  Bbb    -0.0769     5.567     1.986     1.857  0.2430 -0.0822  0.9665
              Bcc     0.1687   -12.207    -4.356    -4.072  0.0251  0.9966  0.0785
 
              Baa    -0.0075     0.542     0.193     0.181  0.2506 -0.1603  0.9547
    32 O(17)  Bbb    -0.0022     0.156     0.056     0.052  0.8440  0.5193 -0.1343
              Bcc     0.0096    -0.698    -0.249    -0.233 -0.4742  0.8394  0.2654
 
              Baa    -0.0016    -0.878    -0.313    -0.293  0.0543 -0.1637  0.9850
    33 H(1)   Bbb    -0.0013    -0.684    -0.244    -0.228  0.8957  0.4439  0.0244
              Bcc     0.0029     1.562     0.557     0.521 -0.4413  0.8810  0.1708
 
              Baa    -0.0145    -7.715    -2.753    -2.573  0.1165  0.4959  0.8605
    34 H(1)   Bbb    -0.0063    -3.337    -1.191    -1.113 -0.4569  0.7960 -0.3969
              Bcc     0.0207    11.052     3.944     3.686  0.8818  0.3469 -0.3193
 
              Baa    -0.0146    -7.766    -2.771    -2.591  0.1644  0.9735 -0.1591
    35 H(1)   Bbb    -0.0061    -3.279    -1.170    -1.094 -0.5571  0.2247  0.7995
              Bcc     0.0207    11.045     3.941     3.684  0.8140 -0.0428  0.5792
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Wed Mar 24 01:04:01 2021, MaxMem=   805306368 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l9999.exe)
 1\1\GINC-COMP-BC-0331\FOpt\UBHandHLYP\6-311++G(d,p)\C6H19Cl1Cu1N2O6(2+
 ,2)\JDB488\24-Mar-2021\0\\#P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFi
 ne) SCRF=PCM Opt=(CalcFC,MaxStep=3) freq\\Alanine_SS_H_Neu_CuCl_H2O_no
 disp\\2,2\C,4.550337197,-1.3608125854,-0.3982121217\C,3.1667064052,-1.
 3015378054,0.2316761096\H,4.8907757067,-2.3878927411,-0.4397312423\H,5
 .2621206622,-0.8068613335,0.2008401714\H,4.5449206478,-0.9462606994,-1
 .3998496706\H,3.18711186,-1.7128610009,1.2355622574\C,-4.1635270088,-1
 .3069480956,-0.1568225555\C,-2.8583623667,-0.7505140446,0.3948110411\H
 ,-4.0794942228,-1.5417504059,-1.2125768652\H,-4.940960421,-0.564102311
 2,-0.0263677105\H,-4.4862442481,-2.1957099063,0.3753335379\H,-2.954275
 713,-0.5941208507,1.4666835109\Cu,-0.4495746492,0.7944631712,-0.229681
 8228\Cl,-0.3947993522,3.0517450051,-0.389282718\O,-0.4313900882,0.7971
 390888,2.0943423869\O,-0.5102726375,0.4583015175,-2.5102933385\H,-0.27
 92408451,1.2229186936,-3.0323795095\H,-0.1313486788,-0.2962710753,-2.9
 54348577\H,-0.3547234025,1.6688241813,2.4748709924\H,0.0001513523,0.19
 9268407,2.6997251503\N,2.1998280385,-2.1262134396,-0.5456243529\C,2.60
 13917727,0.1028070802,0.3109944925\O,1.5889639231,0.3905238189,-0.2733
 578334\O,3.2323176397,0.9869229417,1.0227555438\H,4.0215127227,0.65968
 95622,1.4565129487\H,2.4303967869,-3.1111543945,-0.4681372516\H,2.2180
 033718,-1.8870758396,-1.5320230772\H,1.2327869082,-2.000104983,-0.2322
 959173\C,-1.674986041,-1.6863517803,0.2577126499\N,-2.4736006372,0.533
 236696,-0.2037325019\O,-0.5707000833,-1.2599636241,-0.0321933731\O,-1.
 8117644065,-2.952217452,0.4920484874\H,-2.7099840083,-3.2045028284,0.7
 077779934\H,-2.9381513487,1.2921870688,0.2690947218\H,-2.761434836,0.5
 722979646,-1.1715745565\\Version=ES64L-G09RevD.01\State=2-A\HF=-2901.1
 965484\S2=0.752507\S2-1=0.\S2A=0.750005\RMSD=6.693e-09\RMSF=8.608e-06\
 Dipole=2.4134896,-7.452858,0.7365077\Quadrupole=39.8909657,-28.3873435
 ,-11.5036222,-8.9615394,-0.2374364,3.88945\PG=C01 [X(C6H19Cl1Cu1N2O6)]
 \\@


 KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN
 THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT
 MANY WOULD ENTER HER PORTALS.
   --  DMITRI IVANOVICH MENDELEEV
 "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN,
 AND CO.  LONDON, 1891
 Leave Link 9999 at Wed Mar 24 01:04:01 2021, MaxMem=   805306368 cpu:         0.1
 Job cpu time:       2 days  0 hours  8 minutes 39.7 seconds.
 File lengths (MBytes):  RWF=   2147 Int=      0 D2E=      0 Chk=     37 Scr=      2
 Normal termination of Gaussian 09 at Wed Mar 24 01:04:01 2021.
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe)
 Link1:  Proceeding to internal job step number  2.
 ----------------------------------------------------------------------
 #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UBHandHLYP/6-311++G(d,
 p) Freq
 ----------------------------------------------------------------------
 1/8=3,10=4,29=7,30=1,38=1,40=1/1,3;
 2/12=2,40=1/2;
 3/5=4,6=6,7=1111,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-3,75=-5,116=2,140=1/1,2,3;
 4/5=101/1;
 5/5=2,98=1/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/8=1,10=1,25=1/1,2,3,16;
 1/8=3,10=4,30=1/3;
 99//99;
 Leave Link    1 at Wed Mar 24 01:04:01 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l101.exe)
 Structure from the checkpoint file:  "/gpfs/scratch/jdb488/Gau-12300.chk"
 --------------------------------
 Alanine_SS_H_Neu_CuCl_H2O_nodisp
 --------------------------------
 Charge =  2 Multiplicity = 2
 Redundant internal coordinates found in file.
 C,0,4.550337197,-1.3608125854,-0.3982121217
 C,0,3.1667064052,-1.3015378054,0.2316761096
 H,0,4.8907757067,-2.3878927411,-0.4397312423
 H,0,5.2621206622,-0.8068613335,0.2008401714
 H,0,4.5449206478,-0.9462606994,-1.3998496706
 H,0,3.18711186,-1.7128610009,1.2355622574
 C,0,-4.1635270088,-1.3069480956,-0.1568225555
 C,0,-2.8583623667,-0.7505140446,0.3948110411
 H,0,-4.0794942228,-1.5417504059,-1.2125768652
 H,0,-4.940960421,-0.5641023112,-0.0263677105
 H,0,-4.4862442481,-2.1957099063,0.3753335379
 H,0,-2.954275713,-0.5941208507,1.4666835109
 Cu,0,-0.4495746492,0.7944631712,-0.2296818228
 Cl,0,-0.3947993522,3.0517450051,-0.389282718
 O,0,-0.4313900882,0.7971390888,2.0943423869
 O,0,-0.5102726375,0.4583015175,-2.5102933385
 H,0,-0.2792408451,1.2229186936,-3.0323795095
 H,0,-0.1313486788,-0.2962710753,-2.954348577
 H,0,-0.3547234025,1.6688241813,2.4748709924
 H,0,0.0001513523,0.199268407,2.6997251503
 N,0,2.1998280385,-2.1262134396,-0.5456243529
 C,0,2.6013917727,0.1028070802,0.3109944925
 O,0,1.5889639231,0.3905238189,-0.2733578334
 O,0,3.2323176397,0.9869229417,1.0227555438
 H,0,4.0215127227,0.6596895622,1.4565129487
 H,0,2.4303967869,-3.1111543945,-0.4681372516
 H,0,2.2180033718,-1.8870758396,-1.5320230772
 H,0,1.2327869082,-2.000104983,-0.2322959173
 C,0,-1.674986041,-1.6863517803,0.2577126499
 N,0,-2.4736006372,0.533236696,-0.2037325019
 O,0,-0.5707000833,-1.2599636241,-0.0321933731
 O,0,-1.8117644065,-2.952217452,0.4920484874
 H,0,-2.7099840083,-3.2045028284,0.7077779934
 H,0,-2.9381513487,1.2921870688,0.2690947218
 H,0,-2.761434836,0.5722979646,-1.1715745565
 Recover connectivity data from disk.
 NAtoms=     35 NQM=       35 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12           1           1           1           1          12          12           1           1
 AtmWgt=  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250   1.0078250  12.0000000  12.0000000   1.0078250   1.0078250
 NucSpn=           0           0           1           1           1           1           0           0           1           1
 AtZEff=  -3.6000000  -3.6000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -3.6000000  -3.6000000  -1.0000000  -1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460   0.0000000   0.0000000   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   1.0000000   6.0000000   6.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=           1           1          63          35          16          16           1           1           1           1
 AtmWgt=   1.0078250   1.0078250  62.9295992  34.9688527  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           3           3           0           0           1           1           1           1
 AtZEff=  -1.0000000  -1.0000000 -25.5200000 -14.2400000  -5.6000000  -5.6000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000
 NQMom=    0.0000000   0.0000000 -22.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.2233000   0.8218740   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000  29.0000000  17.0000000   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=          14          12          16          16           1           1           1           1          12          14
 AtmWgt=  14.0030740  12.0000000  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250  12.0000000  14.0030740
 NucSpn=           2           0           0           0           1           1           1           1           0           2
 AtZEff=  -4.5500000  -3.6000000  -5.6000000  -5.6000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -3.6000000  -4.5500000
 NQMom=    2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000
 NMagM=    0.4037610   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460   0.0000000   0.4037610
 AtZNuc=   7.0000000   6.0000000   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000   6.0000000   7.0000000

  Atom        31          32          33          34          35
 IAtWgt=          16          16           1           1           1
 AtmWgt=  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           1           1           1
 AtZEff=  -5.6000000  -5.6000000  -1.0000000  -1.0000000  -1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Wed Mar 24 01:04:01 2021, MaxMem=   805306368 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5214         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.0828         calculate D2E/DX2 analytically  !
 ! R3    R(1,4)                  1.0828         calculate D2E/DX2 analytically  !
 ! R4    R(1,5)                  1.084          calculate D2E/DX2 analytically  !
 ! R5    R(2,6)                  1.0851         calculate D2E/DX2 analytically  !
 ! R6    R(2,21)                 1.4897         calculate D2E/DX2 analytically  !
 ! R7    R(2,22)                 1.5159         calculate D2E/DX2 analytically  !
 ! R8    R(7,8)                  1.5223         calculate D2E/DX2 analytically  !
 ! R9    R(7,9)                  1.0848         calculate D2E/DX2 analytically  !
 ! R10   R(7,10)                 1.0832         calculate D2E/DX2 analytically  !
 ! R11   R(7,11)                 1.085          calculate D2E/DX2 analytically  !
 ! R12   R(8,12)                 1.0875         calculate D2E/DX2 analytically  !
 ! R13   R(8,29)                 1.5149         calculate D2E/DX2 analytically  !
 ! R14   R(8,30)                 1.4678         calculate D2E/DX2 analytically  !
 ! R15   R(13,14)                2.2636         calculate D2E/DX2 analytically  !
 ! R16   R(13,15)                2.3241         calculate D2E/DX2 analytically  !
 ! R17   R(13,16)                2.3061         calculate D2E/DX2 analytically  !
 ! R18   R(13,23)                2.0786         calculate D2E/DX2 analytically  !
 ! R19   R(13,30)                2.041          calculate D2E/DX2 analytically  !
 ! R20   R(13,31)                2.0674         calculate D2E/DX2 analytically  !
 ! R21   R(15,19)                0.9542         calculate D2E/DX2 analytically  !
 ! R22   R(15,20)                0.954          calculate D2E/DX2 analytically  !
 ! R23   R(16,17)                0.9542         calculate D2E/DX2 analytically  !
 ! R24   R(16,18)                0.954          calculate D2E/DX2 analytically  !
 ! R25   R(21,26)                1.0145         calculate D2E/DX2 analytically  !
 ! R26   R(21,27)                1.0151         calculate D2E/DX2 analytically  !
 ! R27   R(21,28)                1.0243         calculate D2E/DX2 analytically  !
 ! R28   R(22,23)                1.2039         calculate D2E/DX2 analytically  !
 ! R29   R(22,24)                1.2986         calculate D2E/DX2 analytically  !
 ! R30   R(24,25)                0.9582         calculate D2E/DX2 analytically  !
 ! R31   R(29,31)                1.2187         calculate D2E/DX2 analytically  !
 ! R32   R(29,32)                1.2946         calculate D2E/DX2 analytically  !
 ! R33   R(30,34)                1.0077         calculate D2E/DX2 analytically  !
 ! R34   R(30,35)                1.0105         calculate D2E/DX2 analytically  !
 ! R35   R(32,33)                0.9576         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              109.801          calculate D2E/DX2 analytically  !
 ! A2    A(2,1,4)              110.4172         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,5)              111.2906         calculate D2E/DX2 analytically  !
 ! A4    A(3,1,4)              107.446          calculate D2E/DX2 analytically  !
 ! A5    A(3,1,5)              109.1999         calculate D2E/DX2 analytically  !
 ! A6    A(4,1,5)              108.5931         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,6)              110.5586         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,21)             110.651          calculate D2E/DX2 analytically  !
 ! A9    A(1,2,22)             113.3844         calculate D2E/DX2 analytically  !
 ! A10   A(6,2,21)             106.5649         calculate D2E/DX2 analytically  !
 ! A11   A(6,2,22)             108.0456         calculate D2E/DX2 analytically  !
 ! A12   A(21,2,22)            107.3437         calculate D2E/DX2 analytically  !
 ! A13   A(8,7,9)              111.4301         calculate D2E/DX2 analytically  !
 ! A14   A(8,7,10)             108.7262         calculate D2E/DX2 analytically  !
 ! A15   A(8,7,11)             112.129          calculate D2E/DX2 analytically  !
 ! A16   A(9,7,10)             108.7387         calculate D2E/DX2 analytically  !
 ! A17   A(9,7,11)             108.8487         calculate D2E/DX2 analytically  !
 ! A18   A(10,7,11)            106.8111         calculate D2E/DX2 analytically  !
 ! A19   A(7,8,12)             109.5193         calculate D2E/DX2 analytically  !
 ! A20   A(7,8,29)             114.2763         calculate D2E/DX2 analytically  !
 ! A21   A(7,8,30)             113.3708         calculate D2E/DX2 analytically  !
 ! A22   A(12,8,29)            104.2965         calculate D2E/DX2 analytically  !
 ! A23   A(12,8,30)            107.4146         calculate D2E/DX2 analytically  !
 ! A24   A(29,8,30)            107.3751         calculate D2E/DX2 analytically  !
 ! A25   A(14,13,15)            93.9662         calculate D2E/DX2 analytically  !
 ! A26   A(14,13,16)            94.3745         calculate D2E/DX2 analytically  !
 ! A27   A(14,13,23)            99.705          calculate D2E/DX2 analytically  !
 ! A28   A(14,13,30)            98.7735         calculate D2E/DX2 analytically  !
 ! A29   A(15,13,23)            90.777          calculate D2E/DX2 analytically  !
 ! A30   A(15,13,30)            89.7246         calculate D2E/DX2 analytically  !
 ! A31   A(15,13,31)            84.611          calculate D2E/DX2 analytically  !
 ! A32   A(16,13,23)            88.6652         calculate D2E/DX2 analytically  !
 ! A33   A(16,13,30)            88.1555         calculate D2E/DX2 analytically  !
 ! A34   A(16,13,31)            87.0234         calculate D2E/DX2 analytically  !
 ! A35   A(23,13,30)           161.4345         calculate D2E/DX2 analytically  !
 ! A36   A(23,13,31)            82.3199         calculate D2E/DX2 analytically  !
 ! A37   A(30,13,31)            79.2514         calculate D2E/DX2 analytically  !
 ! A38   A(13,15,19)           113.6068         calculate D2E/DX2 analytically  !
 ! A39   A(13,15,20)           129.5948         calculate D2E/DX2 analytically  !
 ! A40   A(19,15,20)           106.4445         calculate D2E/DX2 analytically  !
 ! A41   A(13,16,17)           114.7023         calculate D2E/DX2 analytically  !
 ! A42   A(13,16,18)           124.4139         calculate D2E/DX2 analytically  !
 ! A43   A(17,16,18)           106.4358         calculate D2E/DX2 analytically  !
 ! A44   A(2,21,26)            110.4926         calculate D2E/DX2 analytically  !
 ! A45   A(2,21,27)            111.4069         calculate D2E/DX2 analytically  !
 ! A46   A(2,21,28)            112.6431         calculate D2E/DX2 analytically  !
 ! A47   A(26,21,27)           107.3884         calculate D2E/DX2 analytically  !
 ! A48   A(26,21,28)           108.1024         calculate D2E/DX2 analytically  !
 ! A49   A(27,21,28)           106.5666         calculate D2E/DX2 analytically  !
 ! A50   A(2,22,23)            120.6388         calculate D2E/DX2 analytically  !
 ! A51   A(2,22,24)            118.5684         calculate D2E/DX2 analytically  !
 ! A52   A(23,22,24)           120.7928         calculate D2E/DX2 analytically  !
 ! A53   A(13,23,22)           149.4306         calculate D2E/DX2 analytically  !
 ! A54   A(22,24,25)           114.569          calculate D2E/DX2 analytically  !
 ! A55   A(8,29,31)            120.877          calculate D2E/DX2 analytically  !
 ! A56   A(8,29,32)            120.3392         calculate D2E/DX2 analytically  !
 ! A57   A(31,29,32)           118.7429         calculate D2E/DX2 analytically  !
 ! A58   A(8,30,13)            112.1539         calculate D2E/DX2 analytically  !
 ! A59   A(8,30,34)            110.2767         calculate D2E/DX2 analytically  !
 ! A60   A(8,30,35)            110.4703         calculate D2E/DX2 analytically  !
 ! A61   A(13,30,34)           111.5157         calculate D2E/DX2 analytically  !
 ! A62   A(13,30,35)           105.388          calculate D2E/DX2 analytically  !
 ! A63   A(34,30,35)           106.7977         calculate D2E/DX2 analytically  !
 ! A64   A(13,31,29)           115.0537         calculate D2E/DX2 analytically  !
 ! A65   A(29,32,33)           113.421          calculate D2E/DX2 analytically  !
 ! A66   L(14,13,31,15,-1)     178.5772         calculate D2E/DX2 analytically  !
 ! A67   L(15,13,16,14,-1)     188.3407         calculate D2E/DX2 analytically  !
 ! A68   L(14,13,31,15,-2)     178.005          calculate D2E/DX2 analytically  !
 ! A69   L(15,13,16,14,-2)     180.8613         calculate D2E/DX2 analytically  !
 ! D1    D(3,1,2,6)             59.3613         calculate D2E/DX2 analytically  !
 ! D2    D(3,1,2,21)           -58.4625         calculate D2E/DX2 analytically  !
 ! D3    D(3,1,2,22)          -179.13           calculate D2E/DX2 analytically  !
 ! D4    D(4,1,2,6)            -58.9348         calculate D2E/DX2 analytically  !
 ! D5    D(4,1,2,21)          -176.7587         calculate D2E/DX2 analytically  !
 ! D6    D(4,1,2,22)            62.5739         calculate D2E/DX2 analytically  !
 ! D7    D(5,1,2,6)           -179.6118         calculate D2E/DX2 analytically  !
 ! D8    D(5,1,2,21)            62.5643         calculate D2E/DX2 analytically  !
 ! D9    D(5,1,2,22)           -58.1031         calculate D2E/DX2 analytically  !
 ! D10   D(1,2,21,26)           67.4349         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,21,27)          -51.8528         calculate D2E/DX2 analytically  !
 ! D12   D(1,2,21,28)         -171.5468         calculate D2E/DX2 analytically  !
 ! D13   D(6,2,21,26)          -52.8057         calculate D2E/DX2 analytically  !
 ! D14   D(6,2,21,27)         -172.0934         calculate D2E/DX2 analytically  !
 ! D15   D(6,2,21,28)           68.2126         calculate D2E/DX2 analytically  !
 ! D16   D(22,2,21,26)        -168.3669         calculate D2E/DX2 analytically  !
 ! D17   D(22,2,21,27)          72.3455         calculate D2E/DX2 analytically  !
 ! D18   D(22,2,21,28)         -47.3486         calculate D2E/DX2 analytically  !
 ! D19   D(1,2,22,23)          118.0125         calculate D2E/DX2 analytically  !
 ! D20   D(1,2,22,24)          -62.0193         calculate D2E/DX2 analytically  !
 ! D21   D(6,2,22,23)         -119.0814         calculate D2E/DX2 analytically  !
 ! D22   D(6,2,22,24)           60.8867         calculate D2E/DX2 analytically  !
 ! D23   D(21,2,22,23)          -4.5065         calculate D2E/DX2 analytically  !
 ! D24   D(21,2,22,24)         175.4616         calculate D2E/DX2 analytically  !
 ! D25   D(9,7,8,12)          -175.9263         calculate D2E/DX2 analytically  !
 ! D26   D(9,7,8,29)           -59.3558         calculate D2E/DX2 analytically  !
 ! D27   D(9,7,8,30)            64.133          calculate D2E/DX2 analytically  !
 ! D28   D(10,7,8,12)           64.2417         calculate D2E/DX2 analytically  !
 ! D29   D(10,7,8,29)         -179.1878         calculate D2E/DX2 analytically  !
 ! D30   D(10,7,8,30)          -55.699          calculate D2E/DX2 analytically  !
 ! D31   D(11,7,8,12)          -53.6316         calculate D2E/DX2 analytically  !
 ! D32   D(11,7,8,29)           62.9389         calculate D2E/DX2 analytically  !
 ! D33   D(11,7,8,30)         -173.5723         calculate D2E/DX2 analytically  !
 ! D34   D(7,8,29,31)          140.945          calculate D2E/DX2 analytically  !
 ! D35   D(7,8,29,32)          -41.4075         calculate D2E/DX2 analytically  !
 ! D36   D(12,8,29,31)         -99.5049         calculate D2E/DX2 analytically  !
 ! D37   D(12,8,29,32)          78.1426         calculate D2E/DX2 analytically  !
 ! D38   D(30,8,29,31)          14.2832         calculate D2E/DX2 analytically  !
 ! D39   D(30,8,29,32)        -168.0694         calculate D2E/DX2 analytically  !
 ! D40   D(7,8,30,13)         -150.8953         calculate D2E/DX2 analytically  !
 ! D41   D(7,8,30,34)           84.1749         calculate D2E/DX2 analytically  !
 ! D42   D(7,8,30,35)          -33.6497         calculate D2E/DX2 analytically  !
 ! D43   D(12,8,30,13)          87.9724         calculate D2E/DX2 analytically  !
 ! D44   D(12,8,30,34)         -36.9575         calculate D2E/DX2 analytically  !
 ! D45   D(12,8,30,35)        -154.782          calculate D2E/DX2 analytically  !
 ! D46   D(29,8,30,13)         -23.7015         calculate D2E/DX2 analytically  !
 ! D47   D(29,8,30,34)        -148.6313         calculate D2E/DX2 analytically  !
 ! D48   D(29,8,30,35)          93.5441         calculate D2E/DX2 analytically  !
 ! D49   D(14,13,15,19)         -3.4128         calculate D2E/DX2 analytically  !
 ! D50   D(14,13,15,20)       -143.0889         calculate D2E/DX2 analytically  !
 ! D51   D(23,13,15,19)         96.3713         calculate D2E/DX2 analytically  !
 ! D52   D(23,13,15,20)        -43.3048         calculate D2E/DX2 analytically  !
 ! D53   D(30,13,15,19)       -102.1883         calculate D2E/DX2 analytically  !
 ! D54   D(30,13,15,20)        118.1356         calculate D2E/DX2 analytically  !
 ! D55   D(31,13,15,19)        178.5822         calculate D2E/DX2 analytically  !
 ! D56   D(31,13,15,20)         38.9061         calculate D2E/DX2 analytically  !
 ! D57   D(19,15,16,17)         11.9186         calculate D2E/DX2 analytically  !
 ! D58   D(19,15,16,18)        147.0234         calculate D2E/DX2 analytically  !
 ! D59   D(20,15,16,17)       -130.0216         calculate D2E/DX2 analytically  !
 ! D60   D(20,15,16,18)          5.0832         calculate D2E/DX2 analytically  !
 ! D61   D(14,13,16,17)         14.9069         calculate D2E/DX2 analytically  !
 ! D62   D(14,13,16,18)        148.7469         calculate D2E/DX2 analytically  !
 ! D63   D(23,13,16,17)        -84.7258         calculate D2E/DX2 analytically  !
 ! D64   D(23,13,16,18)         49.1142         calculate D2E/DX2 analytically  !
 ! D65   D(30,13,16,17)        113.568          calculate D2E/DX2 analytically  !
 ! D66   D(30,13,16,18)       -112.592          calculate D2E/DX2 analytically  !
 ! D67   D(31,13,16,17)       -167.1032         calculate D2E/DX2 analytically  !
 ! D68   D(31,13,16,18)        -33.2633         calculate D2E/DX2 analytically  !
 ! D69   D(14,13,23,22)        102.3313         calculate D2E/DX2 analytically  !
 ! D70   D(15,13,23,22)          8.1738         calculate D2E/DX2 analytically  !
 ! D71   D(16,13,23,22)       -163.4584         calculate D2E/DX2 analytically  !
 ! D72   D(30,13,23,22)        -83.2749         calculate D2E/DX2 analytically  !
 ! D73   D(31,13,23,22)        -76.2825         calculate D2E/DX2 analytically  !
 ! D74   D(14,13,30,8)        -158.1834         calculate D2E/DX2 analytically  !
 ! D75   D(14,13,30,34)        -33.9396         calculate D2E/DX2 analytically  !
 ! D76   D(14,13,30,35)         81.5718         calculate D2E/DX2 analytically  !
 ! D77   D(15,13,30,8)         -64.2127         calculate D2E/DX2 analytically  !
 ! D78   D(15,13,30,34)         60.0311         calculate D2E/DX2 analytically  !
 ! D79   D(15,13,30,35)        175.5425         calculate D2E/DX2 analytically  !
 ! D80   D(16,13,30,8)         107.6735         calculate D2E/DX2 analytically  !
 ! D81   D(16,13,30,34)       -128.0826         calculate D2E/DX2 analytically  !
 ! D82   D(16,13,30,35)        -12.5713         calculate D2E/DX2 analytically  !
 ! D83   D(23,13,30,8)          27.408          calculate D2E/DX2 analytically  !
 ! D84   D(23,13,30,34)        151.6518         calculate D2E/DX2 analytically  !
 ! D85   D(23,13,30,35)        -92.8368         calculate D2E/DX2 analytically  !
 ! D86   D(31,13,30,8)          20.3543         calculate D2E/DX2 analytically  !
 ! D87   D(31,13,30,34)        144.5981         calculate D2E/DX2 analytically  !
 ! D88   D(31,13,30,35)        -99.8906         calculate D2E/DX2 analytically  !
 ! D89   D(15,13,31,29)         77.7994         calculate D2E/DX2 analytically  !
 ! D90   D(16,13,31,29)       -101.6309         calculate D2E/DX2 analytically  !
 ! D91   D(23,13,31,29)        169.316          calculate D2E/DX2 analytically  !
 ! D92   D(30,13,31,29)        -12.9451         calculate D2E/DX2 analytically  !
 ! D93   D(2,22,23,13)         104.296          calculate D2E/DX2 analytically  !
 ! D94   D(24,22,23,13)        -75.6715         calculate D2E/DX2 analytically  !
 ! D95   D(2,22,24,25)          -0.5956         calculate D2E/DX2 analytically  !
 ! D96   D(23,22,24,25)        179.3725         calculate D2E/DX2 analytically  !
 ! D97   D(8,29,31,13)           2.5101         calculate D2E/DX2 analytically  !
 ! D98   D(32,29,31,13)       -175.1742         calculate D2E/DX2 analytically  !
 ! D99   D(8,29,32,33)           2.5942         calculate D2E/DX2 analytically  !
 ! D100  D(31,29,32,33)       -179.7086         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-02 FncErr=1.00D-07 GrdErr=1.00D-07
 Number of steps in this run=      2 maximum allowed number of steps=      2.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar 24 01:04:01 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.550337   -1.360813   -0.398212
      2          6           0        3.166706   -1.301538    0.231676
      3          1           0        4.890776   -2.387893   -0.439731
      4          1           0        5.262121   -0.806861    0.200840
      5          1           0        4.544921   -0.946261   -1.399850
      6          1           0        3.187112   -1.712861    1.235562
      7          6           0       -4.163527   -1.306948   -0.156823
      8          6           0       -2.858362   -0.750514    0.394811
      9          1           0       -4.079494   -1.541750   -1.212577
     10          1           0       -4.940960   -0.564102   -0.026368
     11          1           0       -4.486244   -2.195710    0.375334
     12          1           0       -2.954276   -0.594121    1.466684
     13         29           0       -0.449575    0.794463   -0.229682
     14         17           0       -0.394799    3.051745   -0.389283
     15          8           0       -0.431390    0.797139    2.094342
     16          8           0       -0.510273    0.458302   -2.510293
     17          1           0       -0.279241    1.222919   -3.032380
     18          1           0       -0.131349   -0.296271   -2.954349
     19          1           0       -0.354723    1.668824    2.474871
     20          1           0        0.000151    0.199268    2.699725
     21          7           0        2.199828   -2.126213   -0.545624
     22          6           0        2.601392    0.102807    0.310994
     23          8           0        1.588964    0.390524   -0.273358
     24          8           0        3.232318    0.986923    1.022756
     25          1           0        4.021513    0.659690    1.456513
     26          1           0        2.430397   -3.111154   -0.468137
     27          1           0        2.218003   -1.887076   -1.532023
     28          1           0        1.232787   -2.000105   -0.232296
     29          6           0       -1.674986   -1.686352    0.257713
     30          7           0       -2.473601    0.533237   -0.203733
     31          8           0       -0.570700   -1.259964   -0.032193
     32          8           0       -1.811764   -2.952217    0.492048
     33          1           0       -2.709984   -3.204503    0.707778
     34          1           0       -2.938151    1.292187    0.269095
     35          1           0       -2.761435    0.572298   -1.171575
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.521416   0.000000
     3  H    1.082828   2.145547   0.000000
     4  H    1.082756   2.153234   1.745820   0.000000
     5  H    1.084048   2.165080   1.766280   1.759550   0.000000
     6  H    2.156743   1.085076   2.482891   2.489407   3.062143
     7  C    8.717373   7.340523   9.122986   9.445679   8.804105
     8  C    7.475973   6.052412   7.964083   8.122995   7.620218
     9  H    8.670059   7.392631   9.043174   9.476475   8.646977
    10  H    9.531933   8.145223  10.008003  10.208497   9.592416
    11  H    9.107976   7.706350   9.414338   9.848348   9.288398
    12  H    7.770770   6.284274   8.270240   8.316056   8.036104
    13  Cu   5.447269   4.205183   6.220197   5.947525   5.417047
    14  Cl   6.627603   5.658709   7.584821   6.872978   6.434759
    15  O    5.973876   4.562923   6.700105   6.210816   6.325543
    16  O    5.777528   4.912800   6.446656   6.501646   5.362915
    17  H    6.077773   5.376011   6.818274   6.729072   5.535614
    18  H    5.439234   4.694516   5.993323   6.269404   4.970558
    19  H    6.441500   5.124006   7.243419   6.545928   6.771901
    20  H    5.721474   4.286112   6.361430   5.911433   6.226851
    21  N    2.476381   1.489678   2.705714   3.416948   2.760697
    22  C    2.538414   1.515934   3.465322   2.814091   2.793714
    23  O    3.442746   2.367996   4.318477   3.892387   3.434189
    24  O    3.044370   2.422223   4.034691   2.830779   3.365879
    25  H    2.793222   2.465225   3.693118   2.294906   3.318409
    26  H    2.750042   2.075236   2.564640   3.711598   3.166396
    27  H    2.646179   2.086511   2.930466   3.665560   2.513394
    28  H    3.382656   2.107916   3.684330   4.224567   3.666606
    29  C    6.268242   4.857031   6.639866   6.992867   6.479389
    30  N    7.277427   5.947188   7.926079   7.861356   7.271812
    31  O    5.135091   3.746940   5.591603   5.855032   5.304571
    32  O    6.618268   5.251448   6.790487   7.397784   6.928967
    33  H    7.571966   6.195437   7.730147   8.340271   7.885138
    34  H    7.972526   6.633106   8.679719   8.464935   7.987014
    35  H    7.602435   6.373636   8.237393   8.256091   7.465987
                    6          7          8          9         10
     6  H    0.000000
     7  C    7.492356   0.000000
     8  C    6.179056   1.522292   0.000000
     9  H    7.669826   1.084809   2.168159   0.000000
    10  H    8.305280   1.083163   2.132922   1.762104   0.000000
    11  H    7.736506   1.085004   2.176918   1.764814   1.740768
    12  H    6.246730   2.146202   1.087460   3.056559   2.485361
    13  Cu   4.653934   4.267866   2.929028   4.427222   4.696763
    14  Cl   6.178323   5.766763   4.597947   5.946006   5.820106
    15  O    4.486776   4.839811   3.342728   5.451127   5.165909
    16  O    5.693508   4.690544   3.926117   4.292274   5.181331
    17  H    6.232955   5.454973   4.721434   5.039544   5.827622
    18  H    5.529400   5.010597   4.342788   4.491419   5.637124
    19  H    5.051364   5.503455   4.055620   6.146461   5.681173
    20  H    3.994587   5.269229   3.792864   5.914454   5.694638
    21  N    2.078032   6.427647   5.325623   6.341633   7.328075
    22  C    2.120034   6.926066   5.526671   7.046991   7.579291
    23  O    3.042227   5.998845   4.639734   6.061950   6.603955
    24  O    2.708535   7.832737   6.364698   8.053167   8.385035
    25  H    2.524686   8.571195   7.102715   8.808898   9.166380
    26  H    2.330329   6.843384   5.855619   6.737648   7.811501
    27  H    2.937525   6.553751   5.547427   6.315043   7.434246
    28  H    2.460996   5.441173   4.323453   5.421381   6.341898
    29  C    4.959525   2.551200   1.514915   2.822113   3.465073
    30  N    6.257810   2.498866   1.467757   2.811091   2.706192
    31  O    3.991675   3.595295   2.382283   3.712727   4.425317
    32  O    5.203612   2.942572   2.439738   3.168243   3.970355
    33  H    6.105677   2.541857   2.478311   2.885839   3.533828
    34  H    6.890807   2.904902   2.048121   3.395470   2.746698
    35  H    6.811862   2.554829   2.052508   2.491618   2.711685
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.470437   0.000000
    13  Cu   5.059830   3.328566   0.000000
    14  Cl   6.697786   4.825750   2.263580   0.000000
    15  O    5.324845   2.948646   2.324097   3.354546   0.000000
    16  O    5.583813   4.785090   2.306052   3.352308   4.617760
    17  H    6.403000   5.540669   2.840370   3.216197   5.146622
    18  H    5.801704   5.253871   2.952080   4.225894   5.174442
    19  H    6.034248   3.590966   2.843960   3.180794   0.954209
    20  H    5.591642   3.298257   3.022902   4.223101   0.954026
    21  N    6.749560   5.741209   3.955946   5.793771   4.736953
    22  C    7.451302   5.717234   3.174762   4.261899   3.586111
    23  O    6.634573   4.963698   2.078633   3.321273   3.138976
    24  O    8.374038   6.400837   3.893838   4.406055   3.821920
    25  H    9.039037   7.087578   4.780381   5.350953   4.500451
    26  H    7.027760   6.250895   4.858492   6.780065   5.480044
    27  H    6.977120   6.116898   4.000340   5.703029   5.232095
    28  H    5.754545   4.732316   3.261895   5.309884   4.000913
    29  C    2.859450   2.071512   2.809560   4.950459   3.329785
    30  N    3.439942   2.071780   2.040979   3.270891   3.085679
    31  O    4.046379   2.893339   2.067448   4.330044   2.961964
    32  O    2.781864   2.795687   4.051428   6.231541   4.304701
    33  H    2.069609   2.729416   4.688284   6.760493   4.809126
    34  H    3.817500   2.234421   2.586411   3.161984   3.140136
    35  H    3.609676   2.891042   2.506236   3.515765   4.018193
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954248   0.000000
    18  H    0.954017   1.528365   0.000000
    19  H    5.132390   5.525788   5.778228   0.000000
    20  H    5.241367   5.829489   5.677271   1.528427   0.000000
    21  N    4.228982   4.852465   3.819035   5.481919   4.558370
    22  C    4.215269   4.553114   4.276634   3.984142   3.532958
    23  O    3.068431   3.434424   3.258661   3.600657   3.376407
    24  O    5.173863   5.369437   5.364531   3.929439   3.725524
    25  H    6.026042   6.242104   6.133174   4.605089   4.234255
    26  H    5.055586   5.718537   4.546136   6.266290   5.186554
    27  H    3.728444   4.261381   3.173819   5.942941   5.213386
    28  H    3.777736   4.529302   3.489052   4.828041   3.866960
    29  C    3.690251   4.608326   3.825242   4.232740   3.510708
    30  N    3.029933   3.645836   3.706766   3.599183   3.828975
    31  O    3.016134   3.905223   3.108171   3.861323   3.149382
    32  O    4.726476   5.674679   4.664279   5.235320   4.253086
    33  H    5.348911   6.284851   5.340257   5.693785   4.785222
    34  H    3.783511   4.239615   4.559817   3.417807   3.966870
    35  H    2.621621   3.169730   3.293941   4.504575   4.769955
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.421483   0.000000
    23  O    2.604083   1.203852   0.000000
    24  O    3.635584   1.298589   2.176284   0.000000
    25  H    3.884372   1.907636   2.997031   0.958152   0.000000
    26  H    1.014532   3.311470   3.606619   4.433968   4.522742
    27  H    1.015135   2.739222   2.677198   3.976883   4.320880
    28  H    1.024327   2.567194   2.417365   3.807310   4.207562
    29  C    3.981584   4.635875   3.904973   5.640330   6.276235
    30  N    5.387996   5.119156   4.065667   5.853854   6.705140
    31  O    2.947851   3.469451   2.728813   4.541405   5.195164
    32  O    4.225153   5.370466   4.829567   6.421934   6.928433
    33  H    5.180732   6.269486   5.689270   7.278613   7.797797
    34  H    6.224794   5.665944   4.647798   6.223815   7.088508
    35  H    5.682245   5.583757   4.445875   6.396254   7.274810
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.635644   0.000000
    28  H    1.650552   1.634845   0.000000
    29  C    4.405802   4.289383   2.965416   0.000000
    30  N    6.115610   5.443658   4.489537   2.403599   0.000000
    31  O    3.552962   3.227945   1.959698   1.218729   2.620310
    32  O    4.352373   4.633619   3.271160   1.294619   3.615319
    33  H    5.273993   5.571120   4.228446   1.891709   3.854533
    34  H    6.982423   6.319626   5.337350   3.235338   1.007660
    35  H    6.404511   5.565361   4.842862   2.885261   1.010491
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.163052   0.000000
    33  H    2.984179   0.957594   0.000000
    34  H    3.494148   4.396979   4.523795   0.000000
    35  H    3.074848   4.011449   4.218867   1.620184   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.08D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.564249   -1.204995    0.475424
      2          6           0       -3.189725   -1.216625   -0.176691
      3          1           0       -4.930422   -2.218907    0.577480
      4          1           0       -5.270897   -0.665296   -0.142423
      5          1           0       -4.532213   -0.737435    1.452932
      6          1           0       -3.236694   -1.680683   -1.156403
      7          6           0        4.143164   -1.396622    0.105500
      8          6           0        2.844225   -0.836068   -0.456559
      9          1           0        4.069864   -1.571946    1.173535
     10          1           0        4.937371   -0.682872   -0.076262
     11          1           0        4.434307   -2.321023   -0.382303
     12          1           0        2.927117   -0.740195   -1.536608
     13         29           0        0.486401    0.803970    0.118024
     14         17           0        0.492537    3.067227    0.155795
     15          8           0        0.431391    0.682064   -2.202222
     16          8           0        0.574594    0.589523    2.412389
     17          1           0        0.371725    1.387016    2.895542
     18          1           0        0.183390   -0.129686    2.902130
     19          1           0        0.371250    1.533743   -2.628298
     20          1           0       -0.025020    0.064205   -2.767999
     21          7           0       -2.232267   -2.023771    0.630111
     22          6           0       -2.589627    0.165839   -0.340191
     23          8           0       -1.560948    0.457480    0.213005
     24          8           0       -3.208709    1.026884   -1.089637
     25          1           0       -4.012888    0.697948   -1.493560
     26          1           0       -2.489421   -3.004954    0.609475
     27          1           0       -2.228589   -1.731499    1.602255
     28          1           0       -1.267386   -1.940543    0.296457
     29          6           0        1.639378   -1.731277   -0.251832
     30          7           0        2.502330    0.487837    0.077011
     31          8           0        0.551226   -1.260606    0.030469
     32          8           0        1.739649   -3.011116   -0.419152
     33          1           0        2.627508   -3.298511   -0.633853
     34          1           0        2.978778    1.207583   -0.442932
     35          1           0        2.806410    0.571233    1.037049
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4851620      0.2981033      0.2268743
 Leave Link  202 at Wed Mar 24 01:04:01 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1983.1850248982 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2668
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.17D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     182
 GePol: Fraction of low-weight points (<1% of avg)   =       6.82%
 GePol: Cavity surface area                          =    350.324 Ang**2
 GePol: Cavity volume                                =    365.701 Ang**3
 Leave Link  301 at Wed Mar 24 01:04:01 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  7.99D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   538   538   538   538   538 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Wed Mar 24 01:04:02 2021, MaxMem=   805306368 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Mar 24 01:04:02 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/jdb488/Gau-12300.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Leave Link  401 at Wed Mar 24 01:04:04 2021, MaxMem=   805306368 cpu:         5.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21354672.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.44D-15 for   2668.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.40D-15 for   2257    372.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.66D-15 for   2668.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.67D-08 for   2461   2358.
 Iteration    2 A*A^-1 deviation from unit magnitude is 6.66D-15 for    667.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.99D-15 for   1998    645.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    241.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.32D-16 for    908    607.
 E= -2901.19654839170    
 DIIS: error= 1.49D-07 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.19654839170     IErMin= 1 ErrMin= 1.49D-07
 ErrMax= 1.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-12 BMatP= 3.67D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.94D-09 MaxDP=5.35D-07              OVMax= 1.22D-06

 Error on total polarization charges =  0.01204
 SCF Done:  E(UBHandHLYP) =  -2901.19654839     A.U. after    1 cycles
            NFock=  1  Conv=0.39D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.896921973439D+03 PE=-1.081976179174D+04 EE= 3.038458245011D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Mar 24 01:05:42 2021, MaxMem=   805306368 cpu:       391.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   529
 NBasis=   529 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    529 NOA=    81 NOB=    80 NVA=   448 NVB=   449

 **** Warning!!: The largest alpha MO coefficient is  0.63262744D+02


 **** Warning!!: The largest beta MO coefficient is  0.65883655D+02

 Leave Link  801 at Wed Mar 24 01:05:42 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    35.
 Will process     36 centers per pass.
 Leave Link 1101 at Wed Mar 24 01:05:43 2021, MaxMem=   805306368 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Mar 24 01:05:43 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    35.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=     805305984.
 G2DrvN: will do    36 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Mar 24 01:42:58 2021, MaxMem=   805306368 cpu:      8938.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=11111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=     805304956 using IRadAn=       1.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat= 108 IRICut=     270 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  108 NMatS0=    108 NMatT0=    0 NMatD0=  108 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   108 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    105 vectors produced by pass  0 Test12= 7.22D-14 1.00D-09 XBig12= 1.18D+02 2.59D+00.
 AX will form   105 AO Fock derivatives at one time.
    105 vectors produced by pass  1 Test12= 7.22D-14 1.00D-09 XBig12= 7.62D+00 4.30D-01.
    105 vectors produced by pass  2 Test12= 7.22D-14 1.00D-09 XBig12= 2.63D-01 1.21D-01.
    105 vectors produced by pass  3 Test12= 7.22D-14 1.00D-09 XBig12= 3.19D-03 6.47D-03.
    105 vectors produced by pass  4 Test12= 7.22D-14 1.00D-09 XBig12= 3.45D-05 7.41D-04.
    105 vectors produced by pass  5 Test12= 7.22D-14 1.00D-09 XBig12= 4.01D-07 5.46D-05.
     97 vectors produced by pass  6 Test12= 7.22D-14 1.00D-09 XBig12= 3.77D-09 5.01D-06.
     38 vectors produced by pass  7 Test12= 7.22D-14 1.00D-09 XBig12= 4.72D-11 5.73D-07.
      3 vectors produced by pass  8 Test12= 7.22D-14 1.00D-09 XBig12= 4.28D-13 4.47D-08.
      2 vectors produced by pass  9 Test12= 7.22D-14 1.00D-09 XBig12= 5.88D-15 5.01D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   770 with   108 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      169.91 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Mar 24 03:51:50 2021, MaxMem=   805306368 cpu:     30889.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.38634-102.75160 -39.75878 -34.83822 -34.83769
 Alpha  occ. eigenvalues --  -34.80046 -19.78588 -19.78518 -19.74384 -19.73739
 Alpha  occ. eigenvalues --  -19.71725 -19.71699 -14.94678 -14.85911 -10.80190
 Alpha  occ. eigenvalues --  -10.79389 -10.70672 -10.67962 -10.61813 -10.60588
 Alpha  occ. eigenvalues --   -9.82827  -7.47902  -7.47566  -7.47556  -4.78918
 Alpha  occ. eigenvalues --   -3.24040  -3.23942  -3.16593  -1.33148  -1.33037
 Alpha  occ. eigenvalues --   -1.24204  -1.23772  -1.18988  -1.18964  -1.16602
 Alpha  occ. eigenvalues --   -1.09047  -0.94595  -0.91170  -0.87150  -0.82317
 Alpha  occ. eigenvalues --   -0.81337  -0.78424  -0.77855  -0.72159  -0.69881
 Alpha  occ. eigenvalues --   -0.67809  -0.67402  -0.66001  -0.65434  -0.65380
 Alpha  occ. eigenvalues --   -0.64909  -0.63277  -0.60680  -0.60275  -0.59537
 Alpha  occ. eigenvalues --   -0.59081  -0.58476  -0.57301  -0.56609  -0.55317
 Alpha  occ. eigenvalues --   -0.54930  -0.53878  -0.53095  -0.52559  -0.51450
 Alpha  occ. eigenvalues --   -0.50876  -0.50254  -0.49777  -0.48942  -0.48380
 Alpha  occ. eigenvalues --   -0.46866  -0.46179  -0.45329  -0.44164  -0.43830
 Alpha  occ. eigenvalues --   -0.42819  -0.42528  -0.41314  -0.36270  -0.34756
 Alpha  occ. eigenvalues --   -0.34559
 Alpha virt. eigenvalues --   -0.01613  -0.00909  -0.00407   0.00942   0.01184
 Alpha virt. eigenvalues --    0.01389   0.02340   0.03207   0.03482   0.03862
 Alpha virt. eigenvalues --    0.04546   0.04938   0.05058   0.05787   0.05833
 Alpha virt. eigenvalues --    0.06759   0.06930   0.07347   0.07606   0.08050
 Alpha virt. eigenvalues --    0.08467   0.09031   0.09517   0.10088   0.10351
 Alpha virt. eigenvalues --    0.10437   0.11145   0.11416   0.12020   0.12394
 Alpha virt. eigenvalues --    0.12575   0.13172   0.13307   0.13788   0.13946
 Alpha virt. eigenvalues --    0.14277   0.14326   0.14665   0.15309   0.15622
 Alpha virt. eigenvalues --    0.15683   0.16109   0.16181   0.16498   0.16609
 Alpha virt. eigenvalues --    0.16967   0.17090   0.17789   0.17834   0.18058
 Alpha virt. eigenvalues --    0.18435   0.19126   0.19421   0.19753   0.20113
 Alpha virt. eigenvalues --    0.20503   0.21029   0.21360   0.21830   0.22020
 Alpha virt. eigenvalues --    0.22124   0.22918   0.23089   0.23306   0.23791
 Alpha virt. eigenvalues --    0.24449   0.24775   0.25252   0.25642   0.25968
 Alpha virt. eigenvalues --    0.26288   0.26599   0.26879   0.27062   0.27706
 Alpha virt. eigenvalues --    0.27969   0.28510   0.28845   0.29227   0.29607
 Alpha virt. eigenvalues --    0.30249   0.30349   0.31223   0.31492   0.32083
 Alpha virt. eigenvalues --    0.32289   0.33156   0.33865   0.34563   0.34847
 Alpha virt. eigenvalues --    0.35323   0.35559   0.35823   0.36523   0.37126
 Alpha virt. eigenvalues --    0.37853   0.38169   0.39091   0.39366   0.40323
 Alpha virt. eigenvalues --    0.40592   0.40945   0.41594   0.42395   0.42615
 Alpha virt. eigenvalues --    0.43499   0.44215   0.44409   0.45108   0.45668
 Alpha virt. eigenvalues --    0.46435   0.46854   0.47632   0.48227   0.49371
 Alpha virt. eigenvalues --    0.50346   0.50744   0.50826   0.51487   0.52737
 Alpha virt. eigenvalues --    0.53806   0.54408   0.54457   0.55570   0.56062
 Alpha virt. eigenvalues --    0.56959   0.57324   0.58703   0.59376   0.59664
 Alpha virt. eigenvalues --    0.61344   0.61650   0.62049   0.63543   0.63768
 Alpha virt. eigenvalues --    0.64219   0.65091   0.65462   0.66576   0.67107
 Alpha virt. eigenvalues --    0.68090   0.68561   0.69326   0.70024   0.70346
 Alpha virt. eigenvalues --    0.71703   0.72133   0.73040   0.73536   0.74343
 Alpha virt. eigenvalues --    0.75396   0.76053   0.76326   0.76837   0.77749
 Alpha virt. eigenvalues --    0.79280   0.79835   0.80293   0.80477   0.83164
 Alpha virt. eigenvalues --    0.83894   0.85906   0.86762   0.87616   0.89179
 Alpha virt. eigenvalues --    0.89746   0.93271   0.93690   0.94931   0.96325
 Alpha virt. eigenvalues --    1.00449   1.01499   1.02435   1.02899   1.03382
 Alpha virt. eigenvalues --    1.05010   1.07134   1.07448   1.09407   1.10462
 Alpha virt. eigenvalues --    1.11467   1.13613   1.14457   1.16019   1.16739
 Alpha virt. eigenvalues --    1.17654   1.17773   1.18929   1.20072   1.20638
 Alpha virt. eigenvalues --    1.21767   1.22402   1.23244   1.24403   1.25604
 Alpha virt. eigenvalues --    1.26268   1.27072   1.28231   1.29696   1.30553
 Alpha virt. eigenvalues --    1.31350   1.31983   1.34723   1.36400   1.37485
 Alpha virt. eigenvalues --    1.38631   1.40181   1.41451   1.42871   1.43789
 Alpha virt. eigenvalues --    1.45269   1.47226   1.47701   1.48121   1.49650
 Alpha virt. eigenvalues --    1.50195   1.52216   1.53721   1.54182   1.55267
 Alpha virt. eigenvalues --    1.55986   1.56698   1.57428   1.59222   1.61197
 Alpha virt. eigenvalues --    1.61550   1.62863   1.63975   1.65570   1.65948
 Alpha virt. eigenvalues --    1.67221   1.68219   1.69331   1.70046   1.70869
 Alpha virt. eigenvalues --    1.71167   1.72164   1.73183   1.74055   1.74750
 Alpha virt. eigenvalues --    1.75686   1.76205   1.77709   1.80157   1.80441
 Alpha virt. eigenvalues --    1.81134   1.82294   1.84367   1.85205   1.85833
 Alpha virt. eigenvalues --    1.88972   1.89317   1.90237   1.90891   1.92804
 Alpha virt. eigenvalues --    1.93236   1.94661   1.95427   1.96667   1.98173
 Alpha virt. eigenvalues --    1.99462   2.00673   2.01858   2.03581   2.04597
 Alpha virt. eigenvalues --    2.06125   2.06719   2.07238   2.08560   2.11128
 Alpha virt. eigenvalues --    2.14222   2.15378   2.15805   2.15995   2.17350
 Alpha virt. eigenvalues --    2.20527   2.21046   2.21507   2.22591   2.24458
 Alpha virt. eigenvalues --    2.25244   2.25891   2.28376   2.30140   2.31117
 Alpha virt. eigenvalues --    2.32384   2.36065   2.37489   2.38119   2.38283
 Alpha virt. eigenvalues --    2.42224   2.42710   2.43975   2.45588   2.49003
 Alpha virt. eigenvalues --    2.51842   2.53945   2.58420   2.59396   2.60448
 Alpha virt. eigenvalues --    2.61175   2.62288   2.63192   2.64400   2.65411
 Alpha virt. eigenvalues --    2.65756   2.67268   2.69032   2.69358   2.70043
 Alpha virt. eigenvalues --    2.70581   2.71935   2.73220   2.74428   2.75427
 Alpha virt. eigenvalues --    2.76456   2.77442   2.78202   2.79364   2.80349
 Alpha virt. eigenvalues --    2.80646   2.83155   2.85323   2.87234   2.89611
 Alpha virt. eigenvalues --    2.91434   2.94495   2.95827   2.97557   2.98968
 Alpha virt. eigenvalues --    2.99195   3.01444   3.04313   3.05416   3.06045
 Alpha virt. eigenvalues --    3.08812   3.09760   3.11505   3.12074   3.12882
 Alpha virt. eigenvalues --    3.15313   3.18230   3.21781   3.22672   3.23755
 Alpha virt. eigenvalues --    3.24360   3.25584   3.26382   3.27501   3.28055
 Alpha virt. eigenvalues --    3.29451   3.33706   3.35086   3.41866   3.42217
 Alpha virt. eigenvalues --    3.43738   3.44519   3.45327   3.47116   3.48814
 Alpha virt. eigenvalues --    3.50793   3.64727   3.65199   3.68113   3.68712
 Alpha virt. eigenvalues --    3.82419   3.82903   3.86670   3.87642   3.93644
 Alpha virt. eigenvalues --    3.94378   3.94728   3.95693   3.99427   3.99871
 Alpha virt. eigenvalues --    4.01675   4.02373   4.04488   4.05242   4.06972
 Alpha virt. eigenvalues --    4.09711   4.11676   4.12973   4.13847   4.15315
 Alpha virt. eigenvalues --    4.15943   4.24376   4.28515   4.30898   4.36007
 Alpha virt. eigenvalues --    4.38468   4.50031   4.82875   4.84596   4.88605
 Alpha virt. eigenvalues --    4.94884   4.99191   5.16727   5.17444   5.23513
 Alpha virt. eigenvalues --    5.25692   5.26615   5.30362   5.43608   5.54117
 Alpha virt. eigenvalues --    5.60138   5.61610   5.64747   5.68390   5.84257
 Alpha virt. eigenvalues --    5.85384   5.86351   5.87359   6.12028   6.16822
 Alpha virt. eigenvalues --    7.63228   7.65275   7.65981   7.74813   7.79440
 Alpha virt. eigenvalues --   10.07287  10.19143  10.21628  10.23191  24.17844
 Alpha virt. eigenvalues --   24.21460  24.24448  24.26520  24.37418  24.38587
 Alpha virt. eigenvalues --   26.34073  26.40958  26.85745  32.94004  36.04526
 Alpha virt. eigenvalues --   36.10752  43.76246  43.78455  43.79570  50.46990
 Alpha virt. eigenvalues --   50.47656  50.53576  50.54939  50.59536  50.61684
 Alpha virt. eigenvalues --  185.47725 217.12128 982.26645
  Beta  occ. eigenvalues -- -325.38630-102.75094 -39.72898 -34.80238 -34.80183
  Beta  occ. eigenvalues --  -34.79303 -19.78587 -19.78516 -19.74227 -19.73652
  Beta  occ. eigenvalues --  -19.71731 -19.71705 -14.94678 -14.85673 -10.80178
  Beta  occ. eigenvalues --  -10.79392 -10.70669 -10.67965 -10.61813 -10.60583
  Beta  occ. eigenvalues --   -9.82762  -7.47679  -7.47529  -7.47519  -4.72254
  Beta  occ. eigenvalues --   -3.14613  -3.13710  -3.13664  -1.33081  -1.32967
  Beta  occ. eigenvalues --   -1.24095  -1.23576  -1.18996  -1.18973  -1.16594
  Beta  occ. eigenvalues --   -1.08670  -0.94582  -0.91045  -0.86604  -0.82256
  Beta  occ. eigenvalues --   -0.81260  -0.78390  -0.77674  -0.72064  -0.69842
  Beta  occ. eigenvalues --   -0.67389  -0.66523  -0.65635  -0.65362  -0.65197
  Beta  occ. eigenvalues --   -0.63234  -0.62806  -0.60575  -0.59375  -0.58391
  Beta  occ. eigenvalues --   -0.58209  -0.55910  -0.55724  -0.54273  -0.53093
  Beta  occ. eigenvalues --   -0.53017  -0.52021  -0.51598  -0.51375  -0.50818
  Beta  occ. eigenvalues --   -0.50077  -0.49831  -0.48372  -0.48014  -0.46890
  Beta  occ. eigenvalues --   -0.45947  -0.45352  -0.44015  -0.43791  -0.43393
  Beta  occ. eigenvalues --   -0.42343  -0.40926  -0.38087  -0.34559  -0.34413
  Beta virt. eigenvalues --   -0.04906  -0.01552  -0.00703  -0.00366   0.00961
  Beta virt. eigenvalues --    0.01205   0.01399   0.02347   0.03215   0.03486
  Beta virt. eigenvalues --    0.03906   0.04549   0.04944   0.05065   0.05798
  Beta virt. eigenvalues --    0.05840   0.06767   0.06938   0.07350   0.07622
  Beta virt. eigenvalues --    0.08077   0.08476   0.09043   0.09536   0.10110
  Beta virt. eigenvalues --    0.10358   0.10450   0.11169   0.11425   0.12031
  Beta virt. eigenvalues --    0.12417   0.12586   0.13203   0.13315   0.13803
  Beta virt. eigenvalues --    0.13983   0.14283   0.14386   0.14676   0.15388
  Beta virt. eigenvalues --    0.15627   0.15730   0.16122   0.16191   0.16517
  Beta virt. eigenvalues --    0.16627   0.16984   0.17206   0.17808   0.17840
  Beta virt. eigenvalues --    0.18085   0.18449   0.19163   0.19477   0.19771
  Beta virt. eigenvalues --    0.20181   0.20532   0.21060   0.21379   0.21855
  Beta virt. eigenvalues --    0.22066   0.22174   0.22928   0.23119   0.23338
  Beta virt. eigenvalues --    0.23851   0.24475   0.24783   0.25271   0.25660
  Beta virt. eigenvalues --    0.25976   0.26303   0.26635   0.26918   0.27115
  Beta virt. eigenvalues --    0.27784   0.28000   0.28539   0.28894   0.29238
  Beta virt. eigenvalues --    0.29613   0.30284   0.30379   0.31254   0.31519
  Beta virt. eigenvalues --    0.32123   0.32323   0.33190   0.33899   0.34592
  Beta virt. eigenvalues --    0.34899   0.35348   0.35664   0.35916   0.36648
  Beta virt. eigenvalues --    0.37218   0.37870   0.38212   0.39144   0.39394
  Beta virt. eigenvalues --    0.40361   0.40615   0.40987   0.41622   0.42431
  Beta virt. eigenvalues --    0.42706   0.43547   0.44232   0.44466   0.45157
  Beta virt. eigenvalues --    0.45746   0.46458   0.46904   0.47713   0.48332
  Beta virt. eigenvalues --    0.49401   0.50399   0.50854   0.50917   0.51523
  Beta virt. eigenvalues --    0.52842   0.53905   0.54514   0.54602   0.55620
  Beta virt. eigenvalues --    0.56152   0.57012   0.57440   0.58802   0.59440
  Beta virt. eigenvalues --    0.59700   0.61368   0.61659   0.62082   0.63563
  Beta virt. eigenvalues --    0.63790   0.64255   0.65117   0.65499   0.66614
  Beta virt. eigenvalues --    0.67133   0.68139   0.68587   0.69372   0.70057
  Beta virt. eigenvalues --    0.70361   0.71737   0.72199   0.73111   0.73543
  Beta virt. eigenvalues --    0.74368   0.75435   0.76081   0.76343   0.76876
  Beta virt. eigenvalues --    0.77778   0.79320   0.79876   0.80343   0.80550
  Beta virt. eigenvalues --    0.83271   0.84126   0.85970   0.86774   0.87914
  Beta virt. eigenvalues --    0.89644   0.90070   0.93401   0.93865   0.95021
  Beta virt. eigenvalues --    0.96509   1.00725   1.01708   1.02553   1.03013
  Beta virt. eigenvalues --    1.03550   1.05083   1.07178   1.07504   1.09492
  Beta virt. eigenvalues --    1.10640   1.11585   1.13698   1.14510   1.16137
  Beta virt. eigenvalues --    1.16785   1.17689   1.17834   1.18963   1.20102
  Beta virt. eigenvalues --    1.20805   1.21787   1.22461   1.23339   1.24483
  Beta virt. eigenvalues --    1.25637   1.26311   1.27140   1.28289   1.29774
  Beta virt. eigenvalues --    1.30617   1.31380   1.32115   1.34787   1.36504
  Beta virt. eigenvalues --    1.37523   1.38708   1.40288   1.41568   1.43114
  Beta virt. eigenvalues --    1.43934   1.45313   1.47277   1.47734   1.48154
  Beta virt. eigenvalues --    1.49671   1.50269   1.52233   1.53770   1.54206
  Beta virt. eigenvalues --    1.55297   1.56068   1.56732   1.57492   1.59238
  Beta virt. eigenvalues --    1.61431   1.61970   1.62910   1.64122   1.65860
  Beta virt. eigenvalues --    1.66060   1.67253   1.68306   1.69370   1.70106
  Beta virt. eigenvalues --    1.70899   1.71201   1.72219   1.73206   1.74082
  Beta virt. eigenvalues --    1.74783   1.75748   1.76249   1.77761   1.80270
  Beta virt. eigenvalues --    1.80513   1.81243   1.82327   1.84482   1.85299
  Beta virt. eigenvalues --    1.86136   1.89129   1.89362   1.90287   1.90974
  Beta virt. eigenvalues --    1.92851   1.93413   1.94943   1.95616   1.96903
  Beta virt. eigenvalues --    1.98252   1.99526   2.01090   2.02161   2.03964
  Beta virt. eigenvalues --    2.05035   2.06283   2.06903   2.07512   2.08671
  Beta virt. eigenvalues --    2.11241   2.14341   2.15408   2.15913   2.16045
  Beta virt. eigenvalues --    2.17492   2.20789   2.21234   2.21776   2.22675
  Beta virt. eigenvalues --    2.24488   2.25747   2.26026   2.29283   2.30712
  Beta virt. eigenvalues --    2.31620   2.32974   2.36485   2.37723   2.38447
  Beta virt. eigenvalues --    2.39087   2.42401   2.43122   2.45098   2.45716
  Beta virt. eigenvalues --    2.49104   2.51924   2.54010   2.58532   2.59400
  Beta virt. eigenvalues --    2.60478   2.61237   2.62678   2.63241   2.64510
  Beta virt. eigenvalues --    2.65453   2.65800   2.67381   2.69096   2.69441
  Beta virt. eigenvalues --    2.70054   2.70729   2.72052   2.73229   2.74467
  Beta virt. eigenvalues --    2.75499   2.76613   2.77467   2.78283   2.79444
  Beta virt. eigenvalues --    2.80480   2.80769   2.83178   2.85355   2.87264
  Beta virt. eigenvalues --    2.89729   2.91481   2.94545   2.95859   2.97635
  Beta virt. eigenvalues --    2.99025   2.99298   3.01523   3.04452   3.05597
  Beta virt. eigenvalues --    3.06151   3.08927   3.09970   3.11587   3.12123
  Beta virt. eigenvalues --    3.12905   3.15363   3.18293   3.21812   3.22716
  Beta virt. eigenvalues --    3.23796   3.24412   3.25612   3.26403   3.27606
  Beta virt. eigenvalues --    3.28061   3.29509   3.33729   3.35156   3.41885
  Beta virt. eigenvalues --    3.42278   3.43785   3.44558   3.45365   3.47200
  Beta virt. eigenvalues --    3.48899   3.50940   3.64835   3.65305   3.68170
  Beta virt. eigenvalues --    3.68812   3.82546   3.83074   3.86698   3.87684
  Beta virt. eigenvalues --    3.93655   3.94446   3.94738   3.95699   4.00285
  Beta virt. eigenvalues --    4.01204   4.03606   4.04409   4.05184   4.05581
  Beta virt. eigenvalues --    4.08792   4.12616   4.13550   4.13964   4.14389
  Beta virt. eigenvalues --    4.15970   4.17923   4.26349   4.29266   4.31377
  Beta virt. eigenvalues --    4.36322   4.38740   4.50322   4.82877   4.84605
  Beta virt. eigenvalues --    4.88745   4.94893   4.99318   5.16724   5.17449
  Beta virt. eigenvalues --    5.23526   5.25802   5.26618   5.30427   5.43680
  Beta virt. eigenvalues --    5.54326   5.60162   5.61736   5.64757   5.68418
  Beta virt. eigenvalues --    5.84319   5.85441   5.86358   5.87358   6.12107
  Beta virt. eigenvalues --    6.16928   7.65112   7.67244   7.67377   7.81273
  Beta virt. eigenvalues --    7.86334  10.07386  10.22547  10.23416  10.27154
  Beta virt. eigenvalues --   24.17847  24.21457  24.24448  24.26528  24.37417
  Beta virt. eigenvalues --   24.38591  26.34107  26.40992  26.85897  32.96905
  Beta virt. eigenvalues --   36.04526  36.10953  43.79025  43.79674  43.82599
  Beta virt. eigenvalues --   50.47002  50.47686  50.53571  50.54935  50.59612
  Beta virt. eigenvalues --   50.61773 185.48748 217.12177 982.26836
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.772126  -0.426903   0.416263   0.413420   0.308941  -0.042602
     2  C   -0.426903   9.440923  -0.029872  -0.064689   0.107977   0.549437
     3  H    0.416263  -0.029872   0.510206  -0.018666  -0.042268  -0.011048
     4  H    0.413420  -0.064689  -0.018666   0.507665  -0.034665  -0.007885
     5  H    0.308941   0.107977  -0.042268  -0.034665   0.510272   0.006650
     6  H   -0.042602   0.549437  -0.011048  -0.007885   0.006650   0.368856
     7  C   -0.000373   0.010684   0.000006  -0.000017   0.000094   0.000647
     8  C   -0.007611  -0.011894   0.000371  -0.000436  -0.000107   0.002487
     9  H   -0.000007  -0.001087   0.000013   0.000001  -0.000019   0.000014
    10  H   -0.000034   0.000218   0.000003  -0.000001  -0.000006   0.000014
    11  H   -0.000012   0.000780  -0.000009   0.000002   0.000010   0.000044
    12  H   -0.000025  -0.000556   0.000013  -0.000023  -0.000012   0.000107
    13  Cu   0.025018   0.001066   0.000104  -0.000003   0.000687   0.006511
    14  Cl   0.001438   0.044060   0.000756  -0.000431  -0.001271   0.003170
    15  O    0.002250  -0.043204   0.000096  -0.000117   0.000097  -0.002443
    16  O    0.001905  -0.030700  -0.000097   0.000087   0.000061  -0.001485
    17  H   -0.000184  -0.000787   0.000107  -0.000025  -0.000084  -0.000022
    18  H   -0.002657   0.016755  -0.000203   0.000000   0.000587   0.000411
    19  H    0.000257   0.003408   0.000055  -0.000078   0.000047   0.000462
    20  H   -0.001591   0.008148  -0.000014   0.000089   0.000103   0.000278
    21  N   -0.049779  -0.585456  -0.023005   0.026453  -0.011609  -0.039797
    22  C    0.026483  -2.408249  -0.018553  -0.014617  -0.059919  -0.141857
    23  O    0.030931  -0.130546  -0.003139  -0.000905   0.011321   0.002677
    24  O   -0.001424   0.123301   0.000623   0.011272  -0.006206   0.003081
    25  H   -0.003207  -0.096522   0.002296   0.005566  -0.002131  -0.007728
    26  H   -0.010921   0.043754  -0.007788  -0.001151   0.006200   0.002225
    27  H    0.006357   0.057652   0.003192  -0.002684  -0.007121   0.003674
    28  H    0.070033  -0.371131   0.013730   0.004271  -0.007074  -0.020503
    29  C   -0.012882   0.034715  -0.002094   0.000009   0.001369  -0.000798
    30  N   -0.000661  -0.000293  -0.000206   0.000051   0.000460  -0.000386
    31  O   -0.003270   0.004689  -0.000774  -0.000286   0.001797  -0.005223
    32  O   -0.000368  -0.000655  -0.000072  -0.000011   0.000021   0.000958
    33  H    0.000064   0.000197   0.000019  -0.000012  -0.000008  -0.000201
    34  H   -0.000243  -0.000492  -0.000015  -0.000009   0.000059   0.000088
    35  H    0.000170  -0.001287  -0.000010  -0.000018   0.000043   0.000081
               7          8          9         10         11         12
     1  C   -0.000373  -0.007611  -0.000007  -0.000034  -0.000012  -0.000025
     2  C    0.010684  -0.011894  -0.001087   0.000218   0.000780  -0.000556
     3  H    0.000006   0.000371   0.000013   0.000003  -0.000009   0.000013
     4  H   -0.000017  -0.000436   0.000001  -0.000001   0.000002  -0.000023
     5  H    0.000094  -0.000107  -0.000019  -0.000006   0.000010  -0.000012
     6  H    0.000647   0.002487   0.000014   0.000014   0.000044   0.000107
     7  C    6.068365  -0.381966   0.287954   0.422316   0.444996  -0.032405
     8  C   -0.381966  10.321648   0.135325  -0.029542  -0.100108   0.545611
     9  H    0.287954   0.135325   0.496923  -0.027731  -0.033739   0.003000
    10  H    0.422316  -0.029542  -0.027731   0.496613  -0.029509   0.001147
    11  H    0.444996  -0.100108  -0.033739  -0.029509   0.540024  -0.019297
    12  H   -0.032405   0.545611   0.003000   0.001147  -0.019297   0.379606
    13  Cu  -0.030289  -0.406654   0.000005   0.002772   0.009212  -0.000816
    14  Cl  -0.000391   0.165773   0.002277  -0.000322  -0.000219   0.001748
    15  O    0.000397   0.030255  -0.000238   0.000322  -0.000430   0.001018
    16  O   -0.003402   0.087928  -0.001238   0.000872  -0.000757   0.002891
    17  H   -0.000846  -0.011029   0.000368   0.000159  -0.000087  -0.000002
    18  H    0.000383  -0.001026  -0.000327  -0.000079   0.000097  -0.000536
    19  H    0.002161   0.017067   0.000084   0.000126  -0.000116   0.001341
    20  H    0.004417   0.009864  -0.000021  -0.000055   0.000118  -0.002075
    21  N   -0.000617  -0.011211  -0.000151  -0.000135  -0.000338   0.000960
    22  C   -0.006820   0.064888   0.001351   0.000717  -0.001696   0.002883
    23  O    0.003007  -0.014832   0.000067   0.000232  -0.000053  -0.002217
    24  O    0.000124   0.000492  -0.000010   0.000004   0.000002   0.000146
    25  H   -0.000001   0.001454   0.000004   0.000008  -0.000011   0.000053
    26  H    0.000605   0.005175  -0.000186   0.000005   0.000046   0.000156
    27  H   -0.000826   0.015188   0.000191   0.000106  -0.000067   0.000344
    28  H   -0.013470  -0.140327   0.001526  -0.000788  -0.001004  -0.002436
    29  C   -0.073058  -3.263884  -0.063270  -0.012002  -0.015571  -0.138195
    30  N   -0.082077  -0.554797  -0.019654  -0.028278   0.042737  -0.073117
    31  O    0.024292  -0.107813   0.005208  -0.003761  -0.004239   0.007160
    32  O   -0.030347   0.206167  -0.004806   0.003800   0.002610  -0.004619
    33  H    0.022650  -0.173882  -0.000390  -0.000373   0.005998  -0.002779
    34  H    0.003624   0.009296   0.005754  -0.002440  -0.000500   0.000184
    35  H    0.017213   0.026809   0.001717  -0.001332  -0.004641   0.006478
              13         14         15         16         17         18
     1  C    0.025018   0.001438   0.002250   0.001905  -0.000184  -0.002657
     2  C    0.001066   0.044060  -0.043204  -0.030700  -0.000787   0.016755
     3  H    0.000104   0.000756   0.000096  -0.000097   0.000107  -0.000203
     4  H   -0.000003  -0.000431  -0.000117   0.000087  -0.000025   0.000000
     5  H    0.000687  -0.001271   0.000097   0.000061  -0.000084   0.000587
     6  H    0.006511   0.003170  -0.002443  -0.001485  -0.000022   0.000411
     7  C   -0.030289  -0.000391   0.000397  -0.003402  -0.000846   0.000383
     8  C   -0.406654   0.165773   0.030255   0.087928  -0.011029  -0.001026
     9  H    0.000005   0.002277  -0.000238  -0.001238   0.000368  -0.000327
    10  H    0.002772  -0.000322   0.000322   0.000872   0.000159  -0.000079
    11  H    0.009212  -0.000219  -0.000430  -0.000757  -0.000087   0.000097
    12  H   -0.000816   0.001748   0.001018   0.002891  -0.000002  -0.000536
    13  Cu  31.282435  -0.476602  -0.082518   0.056520   0.006992  -0.018664
    14  Cl  -0.476602  18.282290  -0.040400  -0.050372   0.017542   0.004654
    15  O   -0.082518  -0.040400   7.899130   0.010820   0.000829  -0.000178
    16  O    0.056520  -0.050372   0.010820   7.822805   0.311103   0.303275
    17  H    0.006992   0.017542   0.000829   0.311103   0.373477  -0.024462
    18  H   -0.018664   0.004654  -0.000178   0.303275  -0.024462   0.391736
    19  H    0.007046   0.021608   0.305991   0.000869  -0.000431   0.000181
    20  H   -0.031811   0.010251   0.306967  -0.000239   0.000186  -0.000028
    21  N   -0.146560  -0.023518   0.011996   0.029560  -0.001183  -0.004039
    22  C   -0.501814   0.021521   0.118114   0.026558   0.003483  -0.010503
    23  O    0.188581  -0.046529  -0.049996  -0.033180  -0.001221   0.001952
    24  O   -0.012645   0.001924   0.002061  -0.000998   0.000014   0.000187
    25  H   -0.005626   0.003072   0.000586  -0.000056   0.000072  -0.000089
    26  H   -0.019843  -0.001663   0.000393   0.001722  -0.000299   0.000652
    27  H    0.019872   0.004273  -0.000049  -0.001820   0.001023  -0.002733
    28  H    0.150669   0.007306  -0.003013  -0.003442   0.002377  -0.004908
    29  C   -0.733682  -0.188058   0.071936  -0.005078   0.006174  -0.002053
    30  N   -0.200279  -0.004030  -0.067236  -0.079106   0.002272   0.013274
    31  O   -0.026240  -0.042787   0.011477  -0.001720  -0.000216  -0.001038
    32  O   -0.005804   0.000140  -0.002214  -0.000176   0.000189  -0.000134
    33  H   -0.023041  -0.000652   0.000874   0.000844  -0.000053   0.000292
    34  H   -0.019705   0.023134   0.008446  -0.001032   0.000864   0.000619
    35  H   -0.055703   0.040654   0.001146  -0.002505   0.000583  -0.000940
              19         20         21         22         23         24
     1  C    0.000257  -0.001591  -0.049779   0.026483   0.030931  -0.001424
     2  C    0.003408   0.008148  -0.585456  -2.408249  -0.130546   0.123301
     3  H    0.000055  -0.000014  -0.023005  -0.018553  -0.003139   0.000623
     4  H   -0.000078   0.000089   0.026453  -0.014617  -0.000905   0.011272
     5  H    0.000047   0.000103  -0.011609  -0.059919   0.011321  -0.006206
     6  H    0.000462   0.000278  -0.039797  -0.141857   0.002677   0.003081
     7  C    0.002161   0.004417  -0.000617  -0.006820   0.003007   0.000124
     8  C    0.017067   0.009864  -0.011211   0.064888  -0.014832   0.000492
     9  H    0.000084  -0.000021  -0.000151   0.001351   0.000067  -0.000010
    10  H    0.000126  -0.000055  -0.000135   0.000717   0.000232   0.000004
    11  H   -0.000116   0.000118  -0.000338  -0.001696  -0.000053   0.000002
    12  H    0.001341  -0.002075   0.000960   0.002883  -0.002217   0.000146
    13  Cu   0.007046  -0.031811  -0.146560  -0.501814   0.188581  -0.012645
    14  Cl   0.021608   0.010251  -0.023518   0.021521  -0.046529   0.001924
    15  O    0.305991   0.306967   0.011996   0.118114  -0.049996   0.002061
    16  O    0.000869  -0.000239   0.029560   0.026558  -0.033180  -0.000998
    17  H   -0.000431   0.000186  -0.001183   0.003483  -0.001221   0.000014
    18  H    0.000181  -0.000028  -0.004039  -0.010503   0.001952   0.000187
    19  H    0.377304  -0.020851   0.000253  -0.006113  -0.001957   0.000021
    20  H   -0.020851   0.394275   0.000449  -0.015176   0.003000  -0.001632
    21  N    0.000253   0.000449   7.002219   0.212788   0.015468  -0.003442
    22  C   -0.006113  -0.015176   0.212788   7.926818   0.188598   0.176216
    23  O   -0.001957   0.003000   0.015468   0.188598   7.985080  -0.092235
    24  O    0.000021  -0.001632  -0.003442   0.176216  -0.092235   7.698261
    25  H    0.000487  -0.000229  -0.001024   0.126674   0.013749   0.224259
    26  H    0.000117   0.000167   0.326715  -0.008165   0.009495   0.002259
    27  H    0.000018  -0.000453   0.262620  -0.004647  -0.011622  -0.003120
    28  H   -0.001413   0.000423   0.234177   0.152997  -0.023452  -0.007653
    29  C   -0.016108  -0.009868   0.017784   0.061696   0.020541  -0.000185
    30  N    0.001744   0.008286   0.006187  -0.014379   0.007345  -0.000351
    31  O    0.002782  -0.000373   0.086548   0.011095  -0.042633   0.002114
    32  O    0.000042  -0.000986   0.002099   0.000142  -0.000814   0.000033
    33  H    0.000073   0.000122   0.002232   0.002296   0.000355   0.000004
    34  H   -0.000710   0.000956   0.000101   0.000524   0.001879  -0.000014
    35  H    0.000408   0.000673   0.000826   0.000649  -0.001238  -0.000010
              25         26         27         28         29         30
     1  C   -0.003207  -0.010921   0.006357   0.070033  -0.012882  -0.000661
     2  C   -0.096522   0.043754   0.057652  -0.371131   0.034715  -0.000293
     3  H    0.002296  -0.007788   0.003192   0.013730  -0.002094  -0.000206
     4  H    0.005566  -0.001151  -0.002684   0.004271   0.000009   0.000051
     5  H   -0.002131   0.006200  -0.007121  -0.007074   0.001369   0.000460
     6  H   -0.007728   0.002225   0.003674  -0.020503  -0.000798  -0.000386
     7  C   -0.000001   0.000605  -0.000826  -0.013470  -0.073058  -0.082077
     8  C    0.001454   0.005175   0.015188  -0.140327  -3.263884  -0.554797
     9  H    0.000004  -0.000186   0.000191   0.001526  -0.063270  -0.019654
    10  H    0.000008   0.000005   0.000106  -0.000788  -0.012002  -0.028278
    11  H   -0.000011   0.000046  -0.000067  -0.001004  -0.015571   0.042737
    12  H    0.000053   0.000156   0.000344  -0.002436  -0.138195  -0.073117
    13  Cu  -0.005626  -0.019843   0.019872   0.150669  -0.733682  -0.200279
    14  Cl   0.003072  -0.001663   0.004273   0.007306  -0.188058  -0.004030
    15  O    0.000586   0.000393  -0.000049  -0.003013   0.071936  -0.067236
    16  O   -0.000056   0.001722  -0.001820  -0.003442  -0.005078  -0.079106
    17  H    0.000072  -0.000299   0.001023   0.002377   0.006174   0.002272
    18  H   -0.000089   0.000652  -0.002733  -0.004908  -0.002053   0.013274
    19  H    0.000487   0.000117   0.000018  -0.001413  -0.016108   0.001744
    20  H   -0.000229   0.000167  -0.000453   0.000423  -0.009868   0.008286
    21  N   -0.001024   0.326715   0.262620   0.234177   0.017784   0.006187
    22  C    0.126674  -0.008165  -0.004647   0.152997   0.061696  -0.014379
    23  O    0.013749   0.009495  -0.011622  -0.023452   0.020541   0.007345
    24  O    0.224259   0.002259  -0.003120  -0.007653  -0.000185  -0.000351
    25  H    0.415126  -0.002081   0.002065   0.002890  -0.000629  -0.000300
    26  H   -0.002081   0.328048  -0.021696  -0.049534   0.011083   0.000678
    27  H    0.002065  -0.021696   0.321815  -0.004276  -0.007740  -0.002766
    28  H    0.002890  -0.049534  -0.004276   0.513846  -0.005368  -0.003201
    29  C   -0.000629   0.011083  -0.007740  -0.005368   8.806758   0.474462
    30  N   -0.000300   0.000678  -0.002766  -0.003201   0.474462   6.887445
    31  O   -0.000436   0.010448  -0.012673  -0.028257   0.252708  -0.020613
    32  O   -0.000020   0.001660   0.001172  -0.028435   0.172459  -0.011029
    33  H    0.000024   0.000361  -0.000393   0.000298   0.167629   0.008335
    34  H   -0.000009   0.000086  -0.000221  -0.000512  -0.032912   0.344440
    35  H    0.000006   0.000109  -0.000066  -0.000209  -0.018687   0.343925
              31         32         33         34         35
     1  C   -0.003270  -0.000368   0.000064  -0.000243   0.000170
     2  C    0.004689  -0.000655   0.000197  -0.000492  -0.001287
     3  H   -0.000774  -0.000072   0.000019  -0.000015  -0.000010
     4  H   -0.000286  -0.000011  -0.000012  -0.000009  -0.000018
     5  H    0.001797   0.000021  -0.000008   0.000059   0.000043
     6  H   -0.005223   0.000958  -0.000201   0.000088   0.000081
     7  C    0.024292  -0.030347   0.022650   0.003624   0.017213
     8  C   -0.107813   0.206167  -0.173882   0.009296   0.026809
     9  H    0.005208  -0.004806  -0.000390   0.005754   0.001717
    10  H   -0.003761   0.003800  -0.000373  -0.002440  -0.001332
    11  H   -0.004239   0.002610   0.005998  -0.000500  -0.004641
    12  H    0.007160  -0.004619  -0.002779   0.000184   0.006478
    13  Cu  -0.026240  -0.005804  -0.023041  -0.019705  -0.055703
    14  Cl  -0.042787   0.000140  -0.000652   0.023134   0.040654
    15  O    0.011477  -0.002214   0.000874   0.008446   0.001146
    16  O   -0.001720  -0.000176   0.000844  -0.001032  -0.002505
    17  H   -0.000216   0.000189  -0.000053   0.000864   0.000583
    18  H   -0.001038  -0.000134   0.000292   0.000619  -0.000940
    19  H    0.002782   0.000042   0.000073  -0.000710   0.000408
    20  H   -0.000373  -0.000986   0.000122   0.000956   0.000673
    21  N    0.086548   0.002099   0.002232   0.000101   0.000826
    22  C    0.011095   0.000142   0.002296   0.000524   0.000649
    23  O   -0.042633  -0.000814   0.000355   0.001879  -0.001238
    24  O    0.002114   0.000033   0.000004  -0.000014  -0.000010
    25  H   -0.000436  -0.000020   0.000024  -0.000009   0.000006
    26  H    0.010448   0.001660   0.000361   0.000086   0.000109
    27  H   -0.012673   0.001172  -0.000393  -0.000221  -0.000066
    28  H   -0.028257  -0.028435   0.000298  -0.000512  -0.000209
    29  C    0.252708   0.172459   0.167629  -0.032912  -0.018687
    30  N   -0.020613  -0.011029   0.008335   0.344440   0.343925
    31  O    8.152478  -0.053227   0.010147   0.005099   0.001110
    32  O   -0.053227   7.646432   0.209644   0.000756  -0.002746
    33  H    0.010147   0.209644   0.443638  -0.000259   0.002366
    34  H    0.005099   0.000756  -0.000259   0.343363  -0.013302
    35  H    0.001110  -0.002746   0.002366  -0.013302   0.362929
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.003147   0.007891   0.000244  -0.000056  -0.000151   0.000552
     2  C    0.007891  -0.017563  -0.000515   0.000504  -0.000844  -0.004322
     3  H    0.000244  -0.000515  -0.000025   0.000016  -0.000045  -0.000116
     4  H   -0.000056   0.000504   0.000016  -0.000023   0.000012   0.000031
     5  H   -0.000151  -0.000844  -0.000045   0.000012   0.000160   0.000099
     6  H    0.000552  -0.004322  -0.000116   0.000031   0.000099   0.000435
     7  C    0.000015  -0.000051  -0.000001   0.000001  -0.000003  -0.000024
     8  C    0.000126  -0.003195  -0.000015  -0.000004   0.000054   0.000019
     9  H    0.000000  -0.000032   0.000000   0.000000   0.000001   0.000001
    10  H    0.000000   0.000005   0.000000   0.000000   0.000000   0.000001
    11  H    0.000001  -0.000021   0.000000   0.000000   0.000000  -0.000001
    12  H   -0.000011   0.000018  -0.000001  -0.000001   0.000003   0.000017
    13  Cu  -0.000349  -0.004654   0.000017   0.000047  -0.000154   0.000279
    14  Cl  -0.000089  -0.005012  -0.000018  -0.000019   0.000153   0.000133
    15  O   -0.000037   0.000772   0.000001  -0.000007   0.000006   0.000077
    16  O   -0.000071   0.000609   0.000002  -0.000004   0.000014   0.000023
    17  H    0.000039  -0.000239  -0.000003   0.000001   0.000001  -0.000007
    18  H   -0.000008  -0.000191  -0.000003   0.000000   0.000011   0.000000
    19  H    0.000021  -0.000338  -0.000002   0.000002   0.000001  -0.000027
    20  H    0.000017  -0.000399  -0.000003   0.000000   0.000005  -0.000016
    21  N   -0.001728   0.007265   0.000040  -0.000050   0.000052   0.000742
    22  C   -0.004105   0.015426   0.000382  -0.000450   0.000801   0.002502
    23  O    0.000801   0.003892   0.000057   0.000026  -0.000272  -0.000380
    24  O   -0.000243  -0.001990  -0.000039   0.000016   0.000087   0.000210
    25  H   -0.000038  -0.000666  -0.000031  -0.000012   0.000067   0.000060
    26  H   -0.000091   0.000991   0.000008   0.000007  -0.000041  -0.000067
    27  H    0.000222  -0.000983  -0.000017   0.000001   0.000020  -0.000048
    28  H    0.000131  -0.003784  -0.000009  -0.000040   0.000124   0.000352
    29  C    0.000071   0.005205   0.000024   0.000012  -0.000099  -0.000291
    30  N    0.000065  -0.000158   0.000002   0.000005  -0.000032  -0.000085
    31  O   -0.000382   0.003913   0.000021  -0.000014   0.000032   0.000222
    32  O   -0.000027  -0.000069  -0.000001  -0.000001   0.000005   0.000030
    33  H    0.000001   0.000080   0.000000   0.000000   0.000000  -0.000007
    34  H    0.000011  -0.000086   0.000000   0.000001  -0.000001  -0.000012
    35  H   -0.000007  -0.000185  -0.000001   0.000000   0.000006   0.000006
               7          8          9         10         11         12
     1  C    0.000015   0.000126   0.000000   0.000000   0.000001  -0.000011
     2  C   -0.000051  -0.003195  -0.000032   0.000005  -0.000021   0.000018
     3  H   -0.000001  -0.000015   0.000000   0.000000   0.000000  -0.000001
     4  H    0.000001  -0.000004   0.000000   0.000000   0.000000  -0.000001
     5  H   -0.000003   0.000054   0.000001   0.000000   0.000000   0.000003
     6  H   -0.000024   0.000019   0.000001   0.000001  -0.000001   0.000017
     7  C    0.001923  -0.003785  -0.000722   0.000514  -0.001185   0.000097
     8  C   -0.003785   0.009250   0.001140  -0.000449   0.000797   0.001371
     9  H   -0.000722   0.001140  -0.000045  -0.000045   0.000135   0.000045
    10  H    0.000514  -0.000449  -0.000045   0.000132  -0.000063  -0.000123
    11  H   -0.001185   0.000797   0.000135  -0.000063   0.001590   0.000325
    12  H    0.000097   0.001371   0.000045  -0.000123   0.000325  -0.000609
    13  Cu   0.002102  -0.007535  -0.000252  -0.000128  -0.000024  -0.000882
    14  Cl  -0.002370   0.016762   0.000225  -0.000002   0.000039   0.000776
    15  O    0.000088  -0.000139  -0.000003  -0.000014   0.000031  -0.000171
    16  O    0.000095  -0.000309   0.000012  -0.000008   0.000020  -0.000033
    17  H   -0.000023  -0.000110  -0.000004   0.000001  -0.000003   0.000012
    18  H   -0.000117   0.000234   0.000011   0.000000   0.000005   0.000008
    19  H   -0.000103  -0.000209  -0.000001   0.000002  -0.000004   0.000075
    20  H   -0.000080   0.000227   0.000004  -0.000001   0.000006   0.000073
    21  N    0.000130  -0.000102  -0.000004  -0.000002   0.000009  -0.000061
    22  C    0.000016   0.001185   0.000004  -0.000029   0.000047  -0.000178
    23  O    0.000164  -0.004313  -0.000042  -0.000002  -0.000008  -0.000098
    24  O   -0.000007   0.000139   0.000001   0.000000   0.000000   0.000009
    25  H   -0.000003   0.000033   0.000000   0.000000   0.000000   0.000000
    26  H    0.000015  -0.000144  -0.000002   0.000000  -0.000001  -0.000004
    27  H    0.000000  -0.000046  -0.000002  -0.000001   0.000001  -0.000003
    28  H   -0.000207   0.002573   0.000050  -0.000002   0.000020   0.000101
    29  C    0.005926  -0.009173  -0.000523   0.000223  -0.000275  -0.001602
    30  N    0.000471  -0.020004  -0.000216   0.000310  -0.000619   0.000878
    31  O   -0.000834   0.009112   0.000136  -0.000066   0.000146  -0.000142
    32  O   -0.001142   0.003047   0.000127  -0.000025   0.000358   0.000084
    33  H    0.000565  -0.001307  -0.000111  -0.000020  -0.000326  -0.000246
    34  H   -0.000305  -0.000222  -0.000041   0.000040  -0.000060   0.000172
    35  H   -0.001360   0.004202   0.000122  -0.000157   0.000204  -0.000005
              13         14         15         16         17         18
     1  C   -0.000349  -0.000089  -0.000037  -0.000071   0.000039  -0.000008
     2  C   -0.004654  -0.005012   0.000772   0.000609  -0.000239  -0.000191
     3  H    0.000017  -0.000018   0.000001   0.000002  -0.000003  -0.000003
     4  H    0.000047  -0.000019  -0.000007  -0.000004   0.000001   0.000000
     5  H   -0.000154   0.000153   0.000006   0.000014   0.000001   0.000011
     6  H    0.000279   0.000133   0.000077   0.000023  -0.000007   0.000000
     7  C    0.002102  -0.002370   0.000088   0.000095  -0.000023  -0.000117
     8  C   -0.007535   0.016762  -0.000139  -0.000309  -0.000110   0.000234
     9  H   -0.000252   0.000225  -0.000003   0.000012  -0.000004   0.000011
    10  H   -0.000128  -0.000002  -0.000014  -0.000008   0.000001   0.000000
    11  H   -0.000024   0.000039   0.000031   0.000020  -0.000003   0.000005
    12  H   -0.000882   0.000776  -0.000171  -0.000033   0.000012   0.000008
    13  Cu   0.888610  -0.058599   0.005697   0.004562   0.000343  -0.000634
    14  Cl  -0.058599   0.164819   0.000582   0.002019  -0.000861   0.000339
    15  O    0.005697   0.000582  -0.006166  -0.000275   0.000008   0.000001
    16  O    0.004562   0.002019  -0.000275  -0.005805   0.000498   0.000726
    17  H    0.000343  -0.000861   0.000008   0.000498  -0.000320  -0.000127
    18  H   -0.000634   0.000339   0.000001   0.000726  -0.000127  -0.000364
    19  H    0.000436  -0.000480   0.000582   0.000012  -0.000009  -0.000001
    20  H   -0.000514   0.000336   0.000848   0.000007  -0.000004   0.000007
    21  N    0.000865  -0.000192  -0.000159  -0.000275   0.000111   0.000067
    22  C    0.011892   0.002208  -0.001535  -0.001002   0.000184   0.000197
    23  O   -0.014643  -0.020124   0.000479   0.000563  -0.000093  -0.000284
    24  O    0.000282   0.000702   0.000038   0.000012   0.000002   0.000007
    25  H    0.000170   0.000160  -0.000016  -0.000003   0.000000   0.000002
    26  H   -0.000286  -0.000072   0.000001   0.000000   0.000004   0.000001
    27  H    0.000265  -0.000042  -0.000003   0.000015  -0.000023  -0.000012
    28  H   -0.000467   0.001604   0.000029   0.000075  -0.000048   0.000066
    29  C    0.007066  -0.013430  -0.000790  -0.000630   0.000234  -0.000187
    30  N   -0.011414  -0.025454   0.001468   0.001105  -0.000229  -0.000369
    31  O   -0.011742   0.005907  -0.000722  -0.000916   0.000220   0.000365
    32  O    0.001417   0.000239  -0.000051  -0.000049   0.000012   0.000027
    33  H    0.000186  -0.000106  -0.000035  -0.000019   0.000002  -0.000012
    34  H    0.001264  -0.001038  -0.000042  -0.000007  -0.000036  -0.000010
    35  H   -0.003274   0.003855  -0.000017   0.000156  -0.000039   0.000044
              19         20         21         22         23         24
     1  C    0.000021   0.000017  -0.001728  -0.004105   0.000801  -0.000243
     2  C   -0.000338  -0.000399   0.007265   0.015426   0.003892  -0.001990
     3  H   -0.000002  -0.000003   0.000040   0.000382   0.000057  -0.000039
     4  H    0.000002   0.000000  -0.000050  -0.000450   0.000026   0.000016
     5  H    0.000001   0.000005   0.000052   0.000801  -0.000272   0.000087
     6  H   -0.000027  -0.000016   0.000742   0.002502  -0.000380   0.000210
     7  C   -0.000103  -0.000080   0.000130   0.000016   0.000164  -0.000007
     8  C   -0.000209   0.000227  -0.000102   0.001185  -0.004313   0.000139
     9  H   -0.000001   0.000004  -0.000004   0.000004  -0.000042   0.000001
    10  H    0.000002  -0.000001  -0.000002  -0.000029  -0.000002   0.000000
    11  H   -0.000004   0.000006   0.000009   0.000047  -0.000008   0.000000
    12  H    0.000075   0.000073  -0.000061  -0.000178  -0.000098   0.000009
    13  Cu   0.000436  -0.000514   0.000865   0.011892  -0.014643   0.000282
    14  Cl  -0.000480   0.000336  -0.000192   0.002208  -0.020124   0.000702
    15  O    0.000582   0.000848  -0.000159  -0.001535   0.000479   0.000038
    16  O    0.000012   0.000007  -0.000275  -0.001002   0.000563   0.000012
    17  H   -0.000009  -0.000004   0.000111   0.000184  -0.000093   0.000002
    18  H   -0.000001   0.000007   0.000067   0.000197  -0.000284   0.000007
    19  H   -0.000443  -0.000219   0.000057   0.000270  -0.000157   0.000011
    20  H   -0.000219  -0.000558   0.000052   0.000346  -0.000334   0.000034
    21  N    0.000057   0.000052  -0.003283  -0.004558   0.001023   0.000211
    22  C    0.000270   0.000346  -0.004558  -0.014941  -0.004750   0.001641
    23  O   -0.000157  -0.000334   0.001023  -0.004750   0.046828  -0.001555
    24  O    0.000011   0.000034   0.000211   0.001641  -0.001555   0.000552
    25  H    0.000003   0.000009   0.000032   0.000223  -0.000155   0.000265
    26  H    0.000000  -0.000001  -0.000125  -0.000364   0.000023   0.000002
    27  H   -0.000003  -0.000003   0.000482   0.000346  -0.000004  -0.000035
    28  H    0.000010   0.000042   0.000850   0.002521  -0.001999   0.000199
    29  C    0.000273  -0.000129   0.000237  -0.003383   0.006713  -0.000314
    30  N   -0.000438  -0.000444   0.000535   0.002238   0.002272  -0.000053
    31  O    0.000250   0.000403  -0.002006  -0.004758  -0.002990   0.000085
    32  O    0.000015   0.000048  -0.000222  -0.000142  -0.000060   0.000003
    33  H    0.000002  -0.000013  -0.000026  -0.000098   0.000044  -0.000002
    34  H   -0.000073  -0.000033   0.000046   0.000099  -0.000002  -0.000002
    35  H    0.000019   0.000016  -0.000042   0.000027  -0.000473   0.000010
              25         26         27         28         29         30
     1  C   -0.000038  -0.000091   0.000222   0.000131   0.000071   0.000065
     2  C   -0.000666   0.000991  -0.000983  -0.003784   0.005205  -0.000158
     3  H   -0.000031   0.000008  -0.000017  -0.000009   0.000024   0.000002
     4  H   -0.000012   0.000007   0.000001  -0.000040   0.000012   0.000005
     5  H    0.000067  -0.000041   0.000020   0.000124  -0.000099  -0.000032
     6  H    0.000060  -0.000067  -0.000048   0.000352  -0.000291  -0.000085
     7  C   -0.000003   0.000015   0.000000  -0.000207   0.005926   0.000471
     8  C    0.000033  -0.000144  -0.000046   0.002573  -0.009173  -0.020004
     9  H    0.000000  -0.000002  -0.000002   0.000050  -0.000523  -0.000216
    10  H    0.000000   0.000000  -0.000001  -0.000002   0.000223   0.000310
    11  H    0.000000  -0.000001   0.000001   0.000020  -0.000275  -0.000619
    12  H    0.000000  -0.000004  -0.000003   0.000101  -0.001602   0.000878
    13  Cu   0.000170  -0.000286   0.000265  -0.000467   0.007066  -0.011414
    14  Cl   0.000160  -0.000072  -0.000042   0.001604  -0.013430  -0.025454
    15  O   -0.000016   0.000001  -0.000003   0.000029  -0.000790   0.001468
    16  O   -0.000003   0.000000   0.000015   0.000075  -0.000630   0.001105
    17  H    0.000000   0.000004  -0.000023  -0.000048   0.000234  -0.000229
    18  H    0.000002   0.000001  -0.000012   0.000066  -0.000187  -0.000369
    19  H    0.000003   0.000000  -0.000003   0.000010   0.000273  -0.000438
    20  H    0.000009  -0.000001  -0.000003   0.000042  -0.000129  -0.000444
    21  N    0.000032  -0.000125   0.000482   0.000850   0.000237   0.000535
    22  C    0.000223  -0.000364   0.000346   0.002521  -0.003383   0.002238
    23  O   -0.000155   0.000023  -0.000004  -0.001999   0.006713   0.002272
    24  O    0.000265   0.000002  -0.000035   0.000199  -0.000314  -0.000053
    25  H   -0.000175  -0.000005  -0.000011   0.000065  -0.000080   0.000002
    26  H   -0.000005   0.000093  -0.000024  -0.000278   0.000306   0.000033
    27  H   -0.000011  -0.000024  -0.000134  -0.000064   0.000011   0.000027
    28  H    0.000065  -0.000278  -0.000064   0.000414  -0.003327  -0.001083
    29  C   -0.000080   0.000306   0.000011  -0.003327   0.007576   0.017716
    30  N    0.000002   0.000033   0.000027  -0.001083   0.017716   0.121596
    31  O   -0.000001   0.000024   0.000070   0.000932  -0.009234  -0.008391
    32  O    0.000001  -0.000016  -0.000002   0.000488  -0.004816  -0.000762
    33  H   -0.000002   0.000006   0.000000  -0.000020   0.001954   0.000676
    34  H    0.000001   0.000001  -0.000002  -0.000020   0.000938  -0.001521
    35  H    0.000003  -0.000009  -0.000006   0.000213  -0.002627  -0.002668
              31         32         33         34         35
     1  C   -0.000382  -0.000027   0.000001   0.000011  -0.000007
     2  C    0.003913  -0.000069   0.000080  -0.000086  -0.000185
     3  H    0.000021  -0.000001   0.000000   0.000000  -0.000001
     4  H   -0.000014  -0.000001   0.000000   0.000001   0.000000
     5  H    0.000032   0.000005   0.000000  -0.000001   0.000006
     6  H    0.000222   0.000030  -0.000007  -0.000012   0.000006
     7  C   -0.000834  -0.001142   0.000565  -0.000305  -0.001360
     8  C    0.009112   0.003047  -0.001307  -0.000222   0.004202
     9  H    0.000136   0.000127  -0.000111  -0.000041   0.000122
    10  H   -0.000066  -0.000025  -0.000020   0.000040  -0.000157
    11  H    0.000146   0.000358  -0.000326  -0.000060   0.000204
    12  H   -0.000142   0.000084  -0.000246   0.000172  -0.000005
    13  Cu  -0.011742   0.001417   0.000186   0.001264  -0.003274
    14  Cl   0.005907   0.000239  -0.000106  -0.001038   0.003855
    15  O   -0.000722  -0.000051  -0.000035  -0.000042  -0.000017
    16  O   -0.000916  -0.000049  -0.000019  -0.000007   0.000156
    17  H    0.000220   0.000012   0.000002  -0.000036  -0.000039
    18  H    0.000365   0.000027  -0.000012  -0.000010   0.000044
    19  H    0.000250   0.000015   0.000002  -0.000073   0.000019
    20  H    0.000403   0.000048  -0.000013  -0.000033   0.000016
    21  N   -0.002006  -0.000222  -0.000026   0.000046  -0.000042
    22  C   -0.004758  -0.000142  -0.000098   0.000099   0.000027
    23  O   -0.002990  -0.000060   0.000044  -0.000002  -0.000473
    24  O    0.000085   0.000003  -0.000002  -0.000002   0.000010
    25  H   -0.000001   0.000001  -0.000002   0.000001   0.000003
    26  H    0.000024  -0.000016   0.000006   0.000001  -0.000009
    27  H    0.000070  -0.000002   0.000000  -0.000002  -0.000006
    28  H    0.000932   0.000488  -0.000020  -0.000020   0.000213
    29  C   -0.009234  -0.004816   0.001954   0.000938  -0.002627
    30  N   -0.008391  -0.000762   0.000676  -0.001521  -0.002668
    31  O    0.051204  -0.000747  -0.000171   0.000268   0.000707
    32  O   -0.000747   0.002690  -0.001043  -0.000005   0.000169
    33  H   -0.000171  -0.001043   0.000800   0.000037  -0.000152
    34  H    0.000268  -0.000005   0.000037  -0.003229   0.000093
    35  H    0.000707   0.000169  -0.000152   0.000093  -0.001838
 Mulliken charges and spin densities:
               1          2
     1  C   -0.510902  -0.000330
     2  C   -0.243441   0.001274
     3  H    0.209979  -0.000029
     4  H    0.177843   0.000001
     5  H    0.215703   0.000073
     6  H    0.330106   0.000388
     7  C   -0.657029  -0.000198
     8  C   -0.428677  -0.000791
     9  H    0.211093  -0.000030
    10  H    0.206954   0.000090
    11  H    0.165728   0.001145
    12  H    0.324265  -0.000102
    13  Cu   0.040809   0.809947
    14  Cl  -0.780347   0.072947
    15  O   -0.493165   0.000530
    16  O   -0.440416   0.001119
    17  H    0.313116  -0.000507
    18  H    0.339541  -0.000202
    19  H    0.303825  -0.000469
    20  H    0.336630  -0.000270
    21  N   -0.337566  -0.000032
    22  C    0.086016   0.002262
    23  O   -0.027710   0.010147
    24  O   -0.116473   0.000276
    25  H    0.321709  -0.000102
    26  H    0.371169  -0.000015
    27  H    0.385411  -0.000007
    28  H    0.565864  -0.000487
    29  C    0.502799   0.003578
    30  N    0.021118   0.075459
    31  O   -0.233575   0.030904
    32  O   -0.101863  -0.000421
    33  H    0.323583   0.000637
    34  H    0.323103  -0.003778
    35  H    0.294800  -0.003008
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.092623  -0.000285
     2  C    0.086665   0.001662
     7  C   -0.073254   0.001006
     8  C   -0.104412  -0.000893
    13  Cu   0.040809   0.809947
    14  Cl  -0.780347   0.072947
    15  O    0.147289  -0.000209
    16  O    0.212241   0.000410
    21  N    0.984879  -0.000541
    22  C    0.086016   0.002262
    23  O   -0.027710   0.010147
    24  O    0.205236   0.000174
    29  C    0.502799   0.003578
    30  N    0.639021   0.068673
    31  O   -0.233575   0.030904
    32  O    0.221720   0.000216
 APT charges:
               1
     1  C    0.013540
     2  C    0.259605
     3  H    0.029754
     4  H    0.038558
     5  H    0.026858
     6  H    0.051769
     7  C    0.004551
     8  C    0.277336
     9  H    0.013907
    10  H    0.030008
    11  H   -0.001683
    12  H    0.042159
    13  Cu   2.034976
    14  Cl  -0.914765
    15  O   -0.798502
    16  O   -0.802851
    17  H    0.379494
    18  H    0.367678
    19  H    0.380384
    20  H    0.364574
    21  N   -0.452634
    22  C    1.672379
    23  O   -1.297097
    24  O   -0.938949
    25  H    0.456436
    26  H    0.317035
    27  H    0.308011
    28  H    0.475598
    29  C    1.631235
    30  N   -0.686184
    31  O   -1.289955
    32  O   -0.962049
    33  H    0.462556
    34  H    0.253976
    35  H    0.252292
 Sum of APT charges =   2.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.108711
     2  C    0.311373
     7  C    0.046782
     8  C    0.319495
    13  Cu   2.034976
    14  Cl  -0.914765
    15  O   -0.053543
    16  O   -0.055679
    21  N    0.648010
    22  C    1.672379
    23  O   -1.297097
    24  O   -0.482513
    29  C    1.631235
    30  N   -0.179916
    31  O   -1.289955
    32  O   -0.499493
 Electronic spatial extent (au):  <R**2>=           5072.1350
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -6.6511    Y=            -18.8462    Z=             -0.7534  Tot=             19.9996
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -2.4872   YY=            -95.9253   ZZ=            -71.6022
   XY=              9.4819   XZ=             -2.0740   YZ=             -4.0908
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             54.1844   YY=            -39.2537   ZZ=            -14.9306
   XY=              9.4819   XZ=             -2.0740   YZ=             -4.0908
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -103.8645  YYY=           -157.1844  ZZZ=              9.1627  XYY=            -11.1245
  XXY=           -117.1982  XXZ=            -31.3040  XZZ=            -21.5841  YZZ=              7.1909
  YYZ=              0.0723  XYZ=             22.6996
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2172.5900 YYYY=          -1887.0718 ZZZZ=           -370.7538 XXXY=             56.2950
 XXXZ=             76.2887 YYYX=             -7.4925 YYYZ=            -19.3683 ZZZX=             14.2428
 ZZZY=            -12.9007 XXYY=           -625.7128 XXZZ=           -610.5474 YYZZ=           -355.6001
 XXYZ=            -17.8672 YYXZ=            -67.1685 ZZXY=             13.6170
 N-N= 1.983185024898D+03 E-N=-1.081976179132D+04  KE= 2.896921973439D+03
  Exact polarizability: 182.492  -5.373 182.314   3.825   0.124 144.921
 Approx polarizability: 153.813  -2.733 157.574   3.690   0.704 135.700
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00011      -0.12215      -0.04359      -0.04074
     2  C(13)              0.00054       0.60871       0.21720       0.20304
     3  H(1)              -0.00001      -0.02672      -0.00953      -0.00891
     4  H(1)               0.00000       0.00836       0.00298       0.00279
     5  H(1)               0.00001       0.02280       0.00814       0.00761
     6  H(1)               0.00014       0.62206       0.22197       0.20750
     7  C(13)              0.00160       1.80364       0.64358       0.60163
     8  C(13)             -0.00250      -2.81465      -1.00434      -0.93887
     9  H(1)              -0.00004      -0.16767      -0.05983      -0.05593
    10  H(1)               0.00019       0.84840       0.30273       0.28300
    11  H(1)               0.00054       2.39929       0.85613       0.80032
    12  H(1)              -0.00003      -0.12446      -0.04441      -0.04151
    13  Cu(63)            -0.28161    -334.01900    -119.18628    -111.41675
    14  Cl(35)             0.04127      18.09365       6.45626       6.03539
    15  O(17)             -0.00501       3.03539       1.08310       1.01250
    16  O(17)             -0.00479       2.90367       1.03610       0.96856
    17  H(1)              -0.00002      -0.10569      -0.03771      -0.03526
    18  H(1)              -0.00007      -0.30052      -0.10723      -0.10024
    19  H(1)              -0.00002      -0.09359      -0.03340      -0.03122
    20  H(1)              -0.00009      -0.39555      -0.14114      -0.13194
    21  N(14)             -0.00026      -0.08475      -0.03024      -0.02827
    22  C(13)              0.00342       3.84029       1.37031       1.28098
    23  O(17)              0.06028     -36.54352     -13.03964     -12.18961
    24  O(17)             -0.00060       0.36274       0.12943       0.12100
    25  H(1)              -0.00002      -0.08603      -0.03070      -0.02870
    26  H(1)               0.00000      -0.02225      -0.00794      -0.00742
    27  H(1)               0.00000       0.00022       0.00008       0.00007
    28  H(1)               0.00000       0.01337       0.00477       0.00446
    29  C(13)             -0.00225      -2.52758      -0.90191      -0.84311
    30  N(14)              0.07783      25.14822       8.97351       8.38854
    31  O(17)              0.05164     -31.30332     -11.16980     -10.44166
    32  O(17)              0.00407      -2.46823      -0.88073      -0.82331
    33  H(1)               0.00035       1.56060       0.55686       0.52056
    34  H(1)              -0.00157      -7.00054      -2.49797      -2.33513
    35  H(1)              -0.00146      -6.52849      -2.32953      -2.17767
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.001293     -0.000437     -0.000856
     2   Atom        0.001976      0.000829     -0.002805
     3   Atom        0.000785     -0.000186     -0.000599
     4   Atom        0.001284     -0.000567     -0.000718
     5   Atom        0.001440     -0.000684     -0.000756
     6   Atom        0.001209     -0.000208     -0.001000
     7   Atom        0.002399      0.001009     -0.003408
     8   Atom        0.002247      0.005522     -0.007768
     9   Atom        0.001380     -0.000106     -0.001274
    10   Atom        0.003107     -0.001150     -0.001957
    11   Atom        0.000784      0.000360     -0.001144
    12   Atom        0.001450     -0.001314     -0.000136
    13   Atom        2.071993      2.122251     -4.194244
    14   Atom       -0.211894      0.425569     -0.213676
    15   Atom       -0.008900     -0.007913      0.016813
    16   Atom       -0.009046     -0.007880      0.016925
    17   Atom       -0.005369     -0.004799      0.010167
    18   Atom       -0.004696     -0.003616      0.008312
    19   Atom       -0.005326     -0.004439      0.009765
    20   Atom       -0.004143     -0.003853      0.007996
    21   Atom        0.001180      0.001215     -0.002396
    22   Atom        0.005564     -0.005682      0.000118
    23   Atom        0.048727     -0.008905     -0.039822
    24   Atom        0.003272     -0.000873     -0.002399
    25   Atom        0.002251     -0.001358     -0.000893
    26   Atom        0.000229      0.001038     -0.001268
    27   Atom        0.000839      0.000426     -0.001265
    28   Atom        0.000300      0.004192     -0.004492
    29   Atom        0.003288      0.009067     -0.012355
    30   Atom        0.175751     -0.083328     -0.092423
    31   Atom       -0.090724      0.167026     -0.076302
    32   Atom        0.000166      0.006023     -0.006189
    33   Atom       -0.000464      0.001975     -0.001511
    34   Atom        0.014606     -0.005026     -0.009580
    35   Atom        0.011417     -0.014066      0.002650
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000888     -0.000136     -0.000064
     2   Atom        0.003189      0.000479      0.000461
     3   Atom        0.000777     -0.000135     -0.000072
     4   Atom        0.000508      0.000078      0.000035
     5   Atom        0.000734     -0.000674     -0.000221
     6   Atom        0.001816      0.000950      0.000684
     7   Atom       -0.004578      0.000583     -0.000866
     8   Atom       -0.006585     -0.002680      0.002994
     9   Atom       -0.002412      0.001195     -0.000981
    10   Atom       -0.001404     -0.000222      0.000092
    11   Atom       -0.001784     -0.000276      0.000439
    12   Atom       -0.003704     -0.004252      0.003583
    13   Atom       -0.022462     -0.185482      0.157686
    14   Atom       -0.056429     -0.000819      0.010417
    15   Atom       -0.000095      0.001111      0.001488
    16   Atom       -0.000258      0.000419     -0.002380
    17   Atom       -0.000099     -0.000607      0.002893
    18   Atom        0.000344     -0.001403     -0.004069
    19   Atom       -0.000186      0.000672     -0.003633
    20   Atom        0.000433      0.002189      0.002928
    21   Atom        0.003215     -0.000614     -0.000648
    22   Atom        0.004854      0.008769      0.004693
    23   Atom        0.043028     -0.005449     -0.000439
    24   Atom       -0.001938      0.001652      0.002469
    25   Atom        0.000075      0.001386      0.000027
    26   Atom        0.001793     -0.000255     -0.000330
    27   Atom        0.002725     -0.001743     -0.001653
    28   Atom        0.005517     -0.000542     -0.000620
    29   Atom       -0.004555     -0.004824      0.002361
    30   Atom       -0.050005      0.011083     -0.002909
    31   Atom        0.006216      0.003998      0.019195
    32   Atom       -0.004481     -0.002762      0.003445
    33   Atom       -0.001633     -0.000337      0.000692
    34   Atom        0.007777     -0.008417     -0.006489
    35   Atom       -0.002282      0.012878      0.000637
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0009    -0.116    -0.041    -0.039  0.0096  0.1284  0.9917
     1 C(13)  Bbb    -0.0008    -0.109    -0.039    -0.036 -0.3925  0.9126 -0.1144
              Bcc     0.0017     0.225     0.080     0.075  0.9197  0.3881 -0.0591
 
              Baa    -0.0029    -0.385    -0.137    -0.128 -0.0384 -0.0910  0.9951
     2 C(13)  Bbb    -0.0018    -0.246    -0.088    -0.082 -0.6443  0.7634  0.0450
              Bcc     0.0047     0.631     0.225     0.210  0.7638  0.6394  0.0880
 
              Baa    -0.0006    -0.330    -0.118    -0.110 -0.4735  0.7857 -0.3980
     3 H(1)   Bbb    -0.0006    -0.326    -0.116    -0.109 -0.1268  0.3863  0.9136
              Bcc     0.0012     0.655     0.234     0.219  0.8716  0.4831 -0.0833
 
              Baa    -0.0007    -0.388    -0.139    -0.129  0.0689 -0.4133  0.9080
     4 H(1)   Bbb    -0.0007    -0.368    -0.131    -0.123 -0.2419  0.8761  0.4172
              Bcc     0.0014     0.756     0.270     0.252  0.9679  0.2483  0.0396
 
              Baa    -0.0010    -0.507    -0.181    -0.169  0.1695  0.3082  0.9361
     5 H(1)   Bbb    -0.0009    -0.486    -0.173    -0.162 -0.3506  0.9066 -0.2350
              Bcc     0.0019     0.993     0.354     0.331  0.9211  0.2884 -0.2617
 
              Baa    -0.0015    -0.777    -0.277    -0.259 -0.4774  0.8384 -0.2630
     6 H(1)   Bbb    -0.0014    -0.721    -0.257    -0.241 -0.3885  0.0671  0.9190
              Bcc     0.0028     1.499     0.535     0.500  0.7881  0.5409  0.2937
 
              Baa    -0.0036    -0.486    -0.173    -0.162  0.1694  0.3405  0.9248
     7 C(13)  Bbb    -0.0028    -0.378    -0.135    -0.126  0.6365  0.6786 -0.3665
              Bcc     0.0064     0.864     0.308     0.288  0.7524 -0.6508  0.1018
 
              Baa    -0.0086    -1.156    -0.412    -0.386  0.1613 -0.1320  0.9780
     8 C(13)  Bbb    -0.0029    -0.388    -0.138    -0.129  0.7790  0.6255 -0.0440
              Bcc     0.0115     1.544     0.551     0.515 -0.6060  0.7690  0.2037
 
              Baa    -0.0019    -1.026    -0.366    -0.342  0.4408  0.8025  0.4020
     9 H(1)   Bbb    -0.0017    -0.919    -0.328    -0.307 -0.4696 -0.1756  0.8653
              Bcc     0.0036     1.945     0.694     0.649  0.7650 -0.5702  0.2995
 
              Baa    -0.0020    -1.051    -0.375    -0.350  0.0238 -0.0716  0.9971
    10 H(1)   Bbb    -0.0016    -0.838    -0.299    -0.279  0.2898  0.9551  0.0617
              Bcc     0.0035     1.888     0.674     0.630  0.9568 -0.2875 -0.0435
 
              Baa    -0.0014    -0.727    -0.259    -0.243 -0.4099 -0.5997  0.6873
    11 H(1)   Bbb    -0.0011    -0.574    -0.205    -0.191  0.5375  0.4499  0.7132
              Bcc     0.0024     1.301     0.464     0.434  0.7369 -0.6618 -0.1379
 
              Baa    -0.0044    -2.326    -0.830    -0.776  0.0498  0.7858 -0.6165
    12 H(1)   Bbb    -0.0035    -1.870    -0.667    -0.624  0.7494  0.3787  0.5432
              Bcc     0.0079     4.196     1.497     1.399  0.6603 -0.4890 -0.5700
 
              Baa    -4.2036  -595.156  -212.367  -198.523  0.0294 -0.0248  0.9993
    13 Cu(63) Bbb     2.0654   292.421   104.343    97.541  0.9131  0.4073 -0.0168
              Bcc     2.1382   302.735   108.023   100.982 -0.4066  0.9130  0.0346
 
              Baa    -0.2169   -11.350    -4.050    -3.786  0.9956  0.0880 -0.0319
    14 Cl(35) Bbb    -0.2138   -11.192    -3.994    -3.733  0.0332 -0.0134  0.9994
              Bcc     0.4307    22.542     8.043     7.519 -0.0875  0.9960  0.0162
 
              Baa    -0.0090     0.649     0.232     0.217  0.9857  0.1604 -0.0517
    15 O(17)  Bbb    -0.0080     0.577     0.206     0.192 -0.1631  0.9853 -0.0518
              Bcc     0.0169    -1.226    -0.438    -0.409  0.0427  0.0595  0.9973
 
              Baa    -0.0091     0.659     0.235     0.220  0.9768  0.2140  0.0038
    16 O(17)  Bbb    -0.0081     0.583     0.208     0.195 -0.2133  0.9722  0.0962
              Bcc     0.0172    -1.242    -0.443    -0.414  0.0169 -0.0948  0.9954
 
              Baa    -0.0054    -2.879    -1.027    -0.960  0.9704 -0.2279  0.0802
    17 H(1)   Bbb    -0.0053    -2.847    -1.016    -0.950  0.2386  0.9563 -0.1691
              Bcc     0.0107     5.725     2.043     1.910 -0.0382  0.1832  0.9823
 
              Baa    -0.0049    -2.637    -0.941    -0.880  0.6357  0.7165  0.2873
    18 H(1)   Bbb    -0.0048    -2.545    -0.908    -0.849  0.7655 -0.6331 -0.1148
              Bcc     0.0097     5.182     1.849     1.729 -0.0996 -0.2929  0.9509
 
              Baa    -0.0054    -2.863    -1.022    -0.955  0.9136  0.4026  0.0561
    19 H(1)   Bbb    -0.0053    -2.830    -1.010    -0.944 -0.4042  0.8849  0.2314
              Bcc     0.0107     5.694     2.032     1.899  0.0435 -0.2341  0.9712
 
              Baa    -0.0046    -2.456    -0.877    -0.819  0.6558  0.7022 -0.2771
    20 H(1)   Bbb    -0.0045    -2.376    -0.848    -0.792  0.7363 -0.6760  0.0295
              Bcc     0.0091     4.832     1.724     1.612  0.1666  0.2234  0.9604
 
              Baa    -0.0025    -0.097    -0.035    -0.032  0.0601  0.1204  0.9909
    21 N(14)  Bbb    -0.0020    -0.078    -0.028    -0.026  0.7125 -0.7004  0.0419
              Bcc     0.0045     0.175     0.062     0.058  0.6991  0.7035 -0.1279
 
              Baa    -0.0083    -1.114    -0.397    -0.371  0.0066  0.8704 -0.4922
    22 C(13)  Bbb    -0.0060    -0.801    -0.286    -0.267  0.6558 -0.3754 -0.6550
              Bcc     0.0143     1.915     0.683     0.639  0.7549  0.3185  0.5733
 
              Baa    -0.0406     2.937     1.048     0.980  0.1523 -0.1934  0.9692
    23 O(17)  Bbb    -0.0313     2.267     0.809     0.756 -0.4465  0.8614  0.2420
              Bcc     0.0719    -5.204    -1.857    -1.736  0.8817  0.4696 -0.0448
 
              Baa    -0.0050     0.360     0.128     0.120 -0.2898 -0.5907  0.7530
    24 O(17)  Bbb     0.0009    -0.062    -0.022    -0.021  0.1572  0.7467  0.6463
              Bcc     0.0041    -0.298    -0.106    -0.099  0.9441 -0.3057  0.1235
 
              Baa    -0.0014    -0.756    -0.270    -0.252 -0.3538  0.0247  0.9350
    25 H(1)   Bbb    -0.0014    -0.725    -0.259    -0.242 -0.0092  0.9995 -0.0299
              Bcc     0.0028     1.481     0.528     0.494  0.9353  0.0192  0.3534
 
              Baa    -0.0013    -0.701    -0.250    -0.234  0.0203  0.1238  0.9921
    26 H(1)   Bbb    -0.0012    -0.642    -0.229    -0.214  0.7839 -0.6179  0.0610
              Bcc     0.0025     1.343     0.479     0.448  0.6205  0.7765 -0.1096
 
              Baa    -0.0023    -1.222    -0.436    -0.407  0.1968  0.3580  0.9127
    27 H(1)   Bbb    -0.0021    -1.119    -0.399    -0.373  0.7122 -0.6920  0.1179
              Bcc     0.0044     2.340     0.835     0.781  0.6738  0.6269 -0.3912
 
              Baa    -0.0046    -2.429    -0.867    -0.810  0.1090  0.0017  0.9940
    28 H(1)   Bbb    -0.0036    -1.919    -0.685    -0.640  0.8096 -0.5804 -0.0877
              Bcc     0.0081     4.348     1.552     1.450  0.5768  0.8143 -0.0647
 
              Baa    -0.0138    -1.848    -0.659    -0.616  0.2599 -0.0478  0.9644
    29 C(13)  Bbb     0.0014     0.187     0.067     0.062  0.8165  0.5441 -0.1931
              Bcc     0.0124     1.661     0.593     0.554 -0.5155  0.8377  0.1805
 
              Baa    -0.0936    -3.610    -1.288    -1.204  0.0890  0.6474  0.7569
    30 N(14)  Bbb    -0.0919    -3.546    -1.265    -1.183  0.1652  0.7398 -0.6522
              Bcc     0.1855     7.156     2.553     2.387  0.9822 -0.1831  0.0411
 
              Baa    -0.0918     6.640     2.369     2.215  0.9697 -0.0052 -0.2443
    31 O(17)  Bbb    -0.0769     5.567     1.986     1.857  0.2430 -0.0822  0.9665
              Bcc     0.1687   -12.207    -4.356    -4.072  0.0251  0.9966  0.0785
 
              Baa    -0.0075     0.542     0.193     0.181  0.2506 -0.1603  0.9547
    32 O(17)  Bbb    -0.0022     0.156     0.056     0.052  0.8440  0.5193 -0.1343
              Bcc     0.0096    -0.698    -0.249    -0.233 -0.4742  0.8394  0.2654
 
              Baa    -0.0016    -0.878    -0.313    -0.293  0.0543 -0.1637  0.9850
    33 H(1)   Bbb    -0.0013    -0.684    -0.244    -0.228  0.8957  0.4439  0.0244
              Bcc     0.0029     1.562     0.557     0.521 -0.4413  0.8810  0.1708
 
              Baa    -0.0145    -7.715    -2.753    -2.573  0.1165  0.4959  0.8605
    34 H(1)   Bbb    -0.0063    -3.337    -1.191    -1.113 -0.4569  0.7960 -0.3969
              Bcc     0.0207    11.052     3.944     3.686  0.8818  0.3469 -0.3193
 
              Baa    -0.0146    -7.766    -2.771    -2.591  0.1644  0.9735 -0.1591
    35 H(1)   Bbb    -0.0061    -3.279    -1.170    -1.094 -0.5571  0.2247  0.7995
              Bcc     0.0207    11.045     3.941     3.684  0.8140 -0.0428  0.5792
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Wed Mar 24 03:51:51 2021, MaxMem=   805306368 cpu:         4.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Wed Mar 24 03:52:41 2021, MaxMem=   805306368 cpu:       198.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Mar 24 03:52:41 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Mar 24 04:19:50 2021, MaxMem=   805306368 cpu:      6514.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.61673376D+00-7.41466784D+00-2.96419480D-01
 Polarizability= 1.82491665D+02-5.37251246D+00 1.82314015D+02
                 3.82529475D+00 1.23926857D-01 1.44920627D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -15.8341   -2.5954    0.0032    0.0037    0.0057   12.8116
 Low frequencies ---   30.0641   38.5249   44.2666
 Diagonal vibrational polarizability:
      506.6376530     292.5454392     716.4884635
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     29.1260                37.9142                42.6816
 Red. masses --      4.2304                 4.8276                 6.2361
 Frc consts  --      0.0021                 0.0041                 0.0067
 IR Inten    --     10.1988                 6.9781                 5.0529
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.03   0.03     0.00   0.03  -0.16     0.03  -0.09   0.07
     2   6     0.04  -0.05   0.06     0.06  -0.02  -0.03     0.03  -0.05   0.06
     3   1     0.05  -0.03   0.12    -0.02   0.05  -0.12     0.09  -0.10   0.15
     4   1     0.02  -0.12  -0.05     0.07   0.00  -0.28    -0.01  -0.18   0.04
     5   1    -0.02   0.07  -0.02    -0.10   0.11  -0.20     0.01  -0.01   0.04
     6   1     0.07  -0.15   0.10     0.15  -0.09   0.00     0.04  -0.13   0.10
     7   6    -0.03  -0.08  -0.12    -0.02   0.02  -0.11    -0.05  -0.05   0.17
     8   6    -0.04   0.01  -0.02    -0.05  -0.01  -0.08     0.01  -0.06   0.03
     9   1     0.00  -0.22  -0.14     0.03   0.09  -0.09    -0.13   0.05   0.18
    10   1    -0.02  -0.07  -0.06    -0.03   0.00  -0.19    -0.01  -0.10   0.16
    11   1    -0.05  -0.02  -0.25    -0.05  -0.01  -0.06    -0.05  -0.11   0.27
    12   1    -0.07   0.13  -0.01    -0.10  -0.07  -0.09     0.09  -0.15   0.03
    13  29     0.00   0.01   0.04    -0.01   0.01   0.04     0.01   0.03  -0.09
    14  17     0.03   0.01   0.00     0.00   0.01   0.06     0.06   0.01   0.18
    15   8     0.13   0.00   0.02    -0.19   0.02   0.04     0.02   0.17  -0.06
    16   8    -0.09   0.12   0.05     0.12  -0.02   0.02     0.06  -0.09  -0.08
    17   1    -0.10   0.16  -0.02     0.18  -0.02   0.04     0.08  -0.09  -0.06
    18   1    -0.05   0.15   0.13     0.08   0.00   0.01     0.11  -0.10  -0.06
    19   1     0.22   0.02   0.04    -0.25   0.01   0.02     0.00   0.18  -0.04
    20   1     0.06   0.06   0.01    -0.06  -0.04   0.00     0.00   0.18  -0.06
    21   7     0.05   0.05   0.15    -0.01   0.02   0.11     0.08   0.06   0.11
    22   6     0.00  -0.05  -0.05     0.09  -0.04  -0.04    -0.05  -0.03  -0.05
    23   8    -0.02   0.04  -0.06     0.00   0.00   0.12    -0.04   0.07  -0.13
    24   8    -0.02  -0.13  -0.14     0.21  -0.09  -0.20    -0.15  -0.11  -0.07
    25   1     0.00  -0.20  -0.12     0.27  -0.11  -0.30    -0.15  -0.19   0.00
    26   1     0.07   0.05   0.26    -0.04   0.03   0.18     0.14   0.04   0.18
    27   1     0.04   0.16   0.12    -0.06   0.10   0.08     0.07   0.12   0.09
    28   1     0.05   0.04   0.14     0.01  -0.04   0.15     0.07   0.09   0.09
    29   6    -0.04   0.01  -0.07    -0.04   0.00   0.02    -0.03  -0.01   0.01
    30   7     0.00  -0.04   0.13    -0.02   0.02  -0.12     0.01  -0.01  -0.10
    31   8    -0.03   0.01   0.01    -0.02   0.01   0.06    -0.04   0.05  -0.11
    32   8    -0.07   0.03  -0.19    -0.04  -0.01   0.07    -0.06  -0.02   0.13
    33   1    -0.08   0.03  -0.23    -0.06  -0.02   0.03    -0.06  -0.07   0.23
    34   1     0.07   0.00   0.26    -0.08  -0.01  -0.21     0.01  -0.06  -0.17
    35   1    -0.07  -0.18   0.17     0.07   0.07  -0.16     0.03   0.09  -0.11
                      4                      5                      6
                      A                      A                      A
 Frequencies --     56.2514                61.4139                75.2001
 Red. masses --      4.7629                 4.6671                 5.2329
 Frc consts  --      0.0089                 0.0104                 0.0174
 IR Inten    --      6.5904                 3.6289                 4.3036
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.24   0.19     0.04   0.02   0.04    -0.01  -0.08  -0.12
     2   6    -0.09   0.05   0.08     0.03  -0.01   0.03     0.04  -0.01  -0.01
     3   1    -0.14   0.29   0.27     0.00   0.03   0.02     0.04  -0.10  -0.14
     4   1    -0.02   0.29   0.22     0.05   0.06   0.07     0.01  -0.12  -0.18
     5   1     0.09   0.28   0.17     0.07  -0.01   0.06    -0.12  -0.07  -0.12
     6   1    -0.21  -0.02   0.12     0.01  -0.01   0.03     0.14   0.01  -0.02
     7   6     0.03   0.09   0.02    -0.06  -0.06   0.28    -0.08  -0.03   0.06
     8   6     0.02   0.05   0.00     0.03  -0.01   0.11    -0.05  -0.01   0.00
     9   1     0.02   0.08   0.02    -0.23  -0.13   0.26    -0.12   0.00   0.06
    10   1     0.01   0.12   0.04    -0.03  -0.05   0.45    -0.05  -0.06   0.07
    11   1     0.07   0.10   0.01     0.00  -0.03   0.26    -0.09  -0.06   0.09
    12   1     0.04   0.06   0.00     0.19   0.03   0.13    -0.01  -0.04   0.00
    13  29    -0.02  -0.03  -0.03    -0.01   0.01  -0.03    -0.02   0.04   0.01
    14  17    -0.11  -0.02   0.07    -0.01   0.01  -0.07    -0.12   0.03  -0.05
    15   8     0.13  -0.03  -0.04    -0.18   0.07   0.00     0.28  -0.11  -0.04
    16   8     0.02  -0.11  -0.01     0.10   0.01   0.01     0.25  -0.12   0.01
    17   1     0.00  -0.14   0.02     0.11   0.02   0.00     0.36  -0.17   0.13
    18   1     0.05  -0.14  -0.03     0.07   0.02   0.01     0.22  -0.15  -0.06
    19   1     0.18  -0.03  -0.05    -0.28   0.07   0.01     0.47  -0.11  -0.07
    20   1     0.10  -0.01  -0.04    -0.05   0.00  -0.02     0.12  -0.01  -0.02
    21   7    -0.11   0.02   0.06     0.02  -0.03   0.02     0.02   0.01   0.05
    22   6     0.02  -0.01  -0.05     0.05  -0.02   0.04     0.01   0.01   0.05
    23   8     0.04  -0.06  -0.05     0.02  -0.02   0.10     0.00   0.02   0.07
    24   8     0.12  -0.03  -0.15     0.11  -0.03  -0.02     0.00   0.02   0.07
    25   1     0.09   0.00  -0.13     0.13  -0.02  -0.06     0.01   0.02   0.05
    26   1    -0.18   0.04   0.10     0.00  -0.02   0.03     0.04   0.01   0.04
    27   1    -0.05   0.04   0.06     0.05  -0.02   0.01    -0.03   0.02   0.05
    28   1    -0.12  -0.06   0.02     0.02  -0.05  -0.01     0.03   0.03   0.08
    29   6     0.05   0.01  -0.02    -0.01   0.00  -0.08    -0.07   0.02  -0.01
    30   7    -0.02   0.03   0.00    -0.02  -0.02   0.11    -0.02   0.02  -0.04
    31   8     0.03  -0.04  -0.04    -0.02   0.00  -0.11    -0.05   0.04   0.03
    32   8     0.10   0.01  -0.04    -0.02   0.02  -0.21    -0.11   0.02  -0.04
    33   1     0.12   0.05  -0.02    -0.01   0.02  -0.15    -0.12   0.00  -0.06
    34   1    -0.04   0.05   0.01     0.06  -0.01   0.19    -0.02  -0.01  -0.09
    35   1    -0.04   0.04   0.01    -0.14  -0.05   0.15     0.01   0.05  -0.05
                      7                      8                      9
                      A                      A                      A
 Frequencies --     85.4240                87.5038                93.9010
 Red. masses --      4.6423                 3.9494                 3.3750
 Frc consts  --      0.0200                 0.0178                 0.0175
 IR Inten    --      0.5447                20.7850                21.2284
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01   0.04    -0.02   0.00  -0.05     0.11   0.01   0.18
     2   6    -0.02  -0.02  -0.01    -0.01   0.01  -0.02     0.01  -0.02  -0.03
     3   1    -0.05   0.02  -0.01    -0.02   0.00  -0.06     0.04   0.03   0.10
     4   1     0.02   0.10   0.11    -0.01   0.00  -0.06     0.07   0.17   0.37
     5   1     0.08  -0.06   0.08    -0.05  -0.01  -0.04     0.31  -0.13   0.24
     6   1    -0.07   0.01  -0.02     0.01   0.02  -0.02    -0.14   0.02  -0.04
     7   6     0.00  -0.09  -0.09    -0.02   0.00   0.10    -0.07  -0.02   0.03
     8   6    -0.01  -0.06   0.00     0.02  -0.03  -0.03    -0.04  -0.02  -0.03
     9   1     0.06  -0.11  -0.09    -0.10   0.09   0.11    -0.10   0.06   0.05
    10   1     0.01  -0.11  -0.12     0.00  -0.02   0.11    -0.04  -0.05   0.00
    11   1    -0.05  -0.09  -0.12     0.01  -0.04   0.20    -0.09  -0.06   0.11
    12   1    -0.07  -0.03  -0.01     0.10  -0.11  -0.03    -0.02  -0.08  -0.03
    13  29     0.01  -0.01  -0.01     0.00  -0.04  -0.01    -0.01   0.04   0.05
    14  17    -0.11   0.00  -0.04    -0.04  -0.03   0.13     0.04   0.04   0.01
    15   8     0.11   0.31  -0.01     0.03  -0.09  -0.03     0.03  -0.07   0.00
    16   8     0.05   0.15   0.02     0.02   0.29   0.01    -0.05   0.00   0.00
    17   1     0.07   0.22  -0.09     0.01   0.44  -0.24    -0.06  -0.03   0.05
    18   1    -0.04   0.24   0.08    -0.05   0.45   0.19    -0.03  -0.03  -0.04
    19   1     0.00   0.40   0.20     0.09  -0.11  -0.09     0.11  -0.09  -0.05
    20   1     0.10   0.40  -0.10    -0.01  -0.09   0.00     0.02  -0.07   0.01
    21   7    -0.02  -0.08  -0.07    -0.02   0.01   0.00     0.08  -0.10  -0.18
    22   6     0.03  -0.04   0.02     0.00   0.00   0.01     0.03  -0.03  -0.03
    23   8     0.02  -0.09   0.05     0.02  -0.03   0.00    -0.01  -0.01   0.02
    24   8     0.08  -0.01   0.01     0.01   0.04   0.05     0.06  -0.05  -0.08
    25   1     0.08   0.02  -0.02     0.00   0.07   0.05     0.08  -0.07  -0.12
    26   1    -0.05  -0.07  -0.10    -0.05   0.01   0.04     0.08  -0.11  -0.28
    27   1     0.02  -0.11  -0.06     0.01   0.05  -0.01     0.12  -0.22  -0.15
    28   1    -0.03  -0.09  -0.09    -0.02  -0.03  -0.02     0.06  -0.05  -0.21
    29   6    -0.03  -0.03   0.03     0.01  -0.02  -0.04    -0.06   0.02   0.00
    30   7     0.02  -0.06   0.04     0.01   0.01  -0.15    -0.01   0.02  -0.10
    31   8    -0.03   0.01  -0.03     0.02  -0.02   0.00    -0.04   0.04   0.04
    32   8    -0.05  -0.05   0.13     0.00  -0.01  -0.10    -0.10   0.01   0.00
    33   1    -0.05  -0.08   0.17    -0.01  -0.01  -0.12    -0.12  -0.02  -0.03
    34   1     0.08  -0.06   0.08    -0.08  -0.02  -0.27    -0.08  -0.01  -0.21
    35   1     0.00  -0.11   0.05     0.10   0.13  -0.19     0.09   0.11  -0.14
                     10                     11                     12
                      A                      A                      A
 Frequencies --     96.8456               105.8904               112.7028
 Red. masses --      3.7779                 6.4787                 5.8466
 Frc consts  --      0.0209                 0.0428                 0.0438
 IR Inten    --     14.3259                27.4242                 9.1565
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06   0.00   0.04     0.04   0.03   0.01    -0.02   0.02   0.05
     2   6     0.03   0.02  -0.04     0.04   0.03   0.00    -0.07   0.01  -0.05
     3   1     0.06   0.00   0.01     0.08   0.02   0.09    -0.01   0.02   0.11
     4   1     0.03   0.05   0.11     0.01  -0.05  -0.03    -0.07   0.00   0.09
     5   1     0.13  -0.05   0.06     0.03   0.10  -0.02     0.05   0.05   0.04
     6   1    -0.02   0.04  -0.05     0.04   0.00   0.02    -0.13  -0.02  -0.03
     7   6     0.02  -0.05  -0.10     0.03  -0.16   0.03     0.02   0.04   0.05
     8   6    -0.02   0.00   0.04     0.08  -0.08  -0.02     0.02   0.01   0.00
     9   1     0.10  -0.18  -0.12    -0.01  -0.12   0.04     0.00   0.09   0.05
    10   1     0.01  -0.03  -0.07     0.09  -0.24   0.02     0.01   0.05   0.03
    11   1    -0.01   0.01  -0.23    -0.04  -0.21   0.07     0.04   0.02   0.09
    12   1    -0.09   0.10   0.05     0.11  -0.13  -0.02     0.04  -0.03   0.00
    13  29     0.00   0.02  -0.05     0.12   0.02   0.04    -0.01  -0.06   0.11
    14  17    -0.07   0.01   0.09    -0.25  -0.01  -0.02     0.02  -0.06  -0.07
    15   8    -0.10  -0.15   0.01    -0.12  -0.01   0.04    -0.05   0.10   0.06
    16   8     0.16   0.05   0.03    -0.14  -0.07  -0.04     0.28   0.03   0.06
    17   1     0.25   0.12  -0.05    -0.36  -0.18   0.05     0.53   0.09   0.06
    18   1     0.07   0.15   0.10     0.02  -0.23  -0.14     0.17   0.13   0.14
    19   1    -0.04  -0.23  -0.16    -0.31  -0.02   0.04    -0.20   0.18   0.23
    20   1    -0.04  -0.26   0.07    -0.04  -0.10   0.07    -0.03   0.15   0.00
    21   7     0.07   0.02  -0.10     0.05   0.08   0.03    -0.01   0.04  -0.08
    22   6     0.00   0.03  -0.05     0.01   0.04  -0.04    -0.09   0.02  -0.12
    23   8     0.00   0.05  -0.06     0.03   0.06  -0.09    -0.07   0.06  -0.18
    24   8    -0.03   0.02  -0.03    -0.04   0.02  -0.02    -0.17  -0.02  -0.11
    25   1    -0.02   0.01  -0.02    -0.06   0.00   0.03    -0.18  -0.06  -0.05
    26   1     0.08   0.01  -0.11     0.10   0.06   0.02    -0.01   0.04  -0.04
    27   1     0.11   0.00  -0.10     0.01   0.07   0.03     0.04   0.07  -0.09
    28   1     0.06   0.03  -0.13     0.06   0.12   0.05    -0.03   0.03  -0.13
    29   6    -0.01  -0.01   0.03     0.02   0.00   0.00     0.03   0.00   0.02
    30   7    -0.01  -0.05   0.17     0.16  -0.03  -0.07     0.01   0.02  -0.04
    31   8    -0.02   0.00  -0.03     0.07   0.07   0.07     0.04  -0.02   0.11
    32   8     0.00  -0.01   0.08    -0.09   0.00  -0.05     0.03   0.02  -0.07
    33   1     0.00  -0.02   0.12    -0.12  -0.07  -0.09     0.02   0.03  -0.13
    34   1     0.15  -0.01   0.37     0.15  -0.08  -0.16    -0.08   0.02  -0.13
    35   1    -0.18  -0.21   0.25     0.25   0.02  -0.11     0.10   0.09  -0.08
                     13                     14                     15
                      A                      A                      A
 Frequencies --    119.5981               159.2402               173.0888
 Red. masses --      6.5010                 6.6255                 4.1708
 Frc consts  --      0.0548                 0.0990                 0.0736
 IR Inten    --      9.9187                15.0570                13.1007
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.20   0.01   0.02    -0.06  -0.05   0.01    -0.03  -0.05   0.01
     2   6     0.19   0.09   0.00    -0.06   0.02   0.01    -0.03   0.02   0.01
     3   1     0.26  -0.01   0.02    -0.13  -0.05  -0.22    -0.11  -0.05  -0.25
     4   1     0.16  -0.02   0.04    -0.02   0.15   0.14     0.01   0.18   0.16
     5   1     0.19   0.01   0.02    -0.03  -0.27   0.12     0.01  -0.30   0.14
     6   1     0.21   0.08   0.00    -0.04   0.03   0.00    -0.02   0.04   0.00
     7   6    -0.03   0.08   0.01     0.05  -0.04  -0.02     0.04  -0.02   0.00
     8   6    -0.05  -0.02  -0.02     0.09   0.05  -0.02     0.03  -0.04   0.00
     9   1    -0.03   0.11   0.02     0.03  -0.06  -0.02     0.04  -0.03   0.00
    10   1    -0.07   0.12  -0.01     0.09  -0.07   0.01     0.02  -0.01   0.00
    11   1     0.03   0.08   0.05     0.01  -0.03  -0.04     0.05  -0.01  -0.01
    12   1    -0.05  -0.03  -0.02     0.11   0.07  -0.01     0.03  -0.04   0.00
    13  29    -0.09  -0.09   0.02     0.04  -0.04   0.05    -0.01   0.00  -0.02
    14  17    -0.06  -0.06  -0.03     0.00  -0.13  -0.03    -0.01   0.04   0.01
    15   8     0.03   0.06  -0.05     0.03  -0.07  -0.07     0.06   0.00   0.27
    16   8    -0.10  -0.02   0.05    -0.03  -0.01   0.05     0.03   0.05  -0.21
    17   1    -0.14   0.01   0.00     0.23   0.11  -0.05    -0.33  -0.06  -0.19
    18   1     0.02  -0.01   0.16    -0.27   0.18   0.13     0.31  -0.14  -0.28
    19   1    -0.01   0.11   0.07     0.01  -0.09  -0.11     0.11  -0.01   0.23
    20   1     0.07   0.11  -0.14     0.00  -0.10  -0.02     0.10  -0.02   0.26
    21   7     0.23   0.15   0.00    -0.02   0.04  -0.01     0.00   0.03  -0.02
    22   6     0.08   0.13   0.00    -0.09   0.04   0.05    -0.06   0.04   0.03
    23   8     0.03   0.22   0.04    -0.18   0.11   0.20    -0.12   0.10   0.13
    24   8     0.03   0.09   0.00    -0.01  -0.03  -0.10    -0.01  -0.01  -0.07
    25   1     0.07   0.03  -0.02     0.07  -0.09  -0.21     0.05  -0.06  -0.15
    26   1     0.24   0.14   0.06    -0.01   0.03   0.03     0.00   0.03   0.00
    27   1     0.26   0.19  -0.01     0.03   0.07  -0.02     0.03   0.04  -0.02
    28   1     0.23   0.12  -0.03    -0.05   0.03  -0.07    -0.01   0.02  -0.05
    29   6    -0.01  -0.08  -0.02     0.03   0.11  -0.08     0.04  -0.05   0.00
    30   7    -0.12  -0.02  -0.04     0.12   0.05   0.00     0.01  -0.04  -0.01
    31   8    -0.04  -0.12  -0.07    -0.02   0.17  -0.30     0.03  -0.08   0.02
    32   8     0.06  -0.08   0.03     0.00   0.10   0.11     0.07  -0.05  -0.03
    33   1     0.08  -0.04   0.06     0.01   0.03   0.28     0.08  -0.02  -0.05
    34   1    -0.21  -0.01  -0.09     0.07   0.06  -0.02     0.02  -0.04  -0.01
    35   1    -0.07   0.03  -0.06     0.17   0.05  -0.01    -0.01  -0.03  -0.01
                     16                     17                     18
                      A                      A                      A
 Frequencies --    180.4554               187.8365               199.2337
 Red. masses --      4.0030                 1.4054                 1.4223
 Frc consts  --      0.0768                 0.0292                 0.0333
 IR Inten    --     35.0600                59.7615                22.3645
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.04  -0.01     0.01  -0.01   0.01     0.04   0.07   0.00
     2   6     0.01  -0.02  -0.01     0.00   0.01   0.00     0.02  -0.01  -0.03
     3   1     0.08   0.04   0.24    -0.01  -0.01  -0.05     0.22   0.05   0.53
     4   1    -0.04  -0.18  -0.15     0.01   0.03   0.04    -0.07  -0.37  -0.26
     5   1    -0.04   0.28  -0.13     0.02  -0.06   0.03    -0.02   0.56  -0.23
     6   1     0.00  -0.04   0.01     0.01   0.01   0.00    -0.01  -0.02  -0.02
     7   6    -0.03  -0.01   0.01     0.01   0.00   0.00     0.00   0.00   0.00
     8   6    -0.01  -0.03  -0.03     0.00   0.00   0.00     0.01   0.01   0.00
     9   1    -0.07  -0.04   0.00     0.01   0.03   0.01     0.01   0.00   0.00
    10   1    -0.03   0.01   0.06     0.01   0.00  -0.02     0.01  -0.01  -0.01
    11   1     0.02   0.00   0.00     0.00  -0.01   0.02    -0.01  -0.01   0.00
    12   1     0.02  -0.03  -0.03     0.00  -0.02   0.00     0.01   0.01   0.00
    13  29     0.00   0.04   0.09     0.00   0.00  -0.04    -0.01  -0.01  -0.02
    14  17    -0.01   0.10  -0.02    -0.01   0.00   0.00     0.00  -0.03   0.00
    15   8     0.02  -0.04   0.10     0.01   0.01   0.07     0.00   0.00   0.07
    16   8    -0.02   0.00  -0.08    -0.06  -0.07   0.01     0.00   0.01  -0.01
    17   1     0.47   0.11  -0.07     0.71   0.14  -0.02    -0.06   0.01  -0.04
    18   1    -0.23   0.19   0.03    -0.57   0.30   0.14    -0.01   0.00  -0.03
    19   1    -0.25  -0.10   0.02     0.04   0.01   0.06     0.17   0.00   0.05
    20   1     0.20  -0.24   0.17     0.02   0.01   0.06    -0.03   0.05   0.03
    21   7    -0.01  -0.02   0.02     0.01   0.01   0.00     0.00  -0.04  -0.04
    22   6     0.02  -0.03  -0.03     0.00   0.01   0.01     0.00  -0.01   0.00
    23   8     0.05  -0.05  -0.08    -0.01   0.01   0.02    -0.04   0.03   0.06
    24   8    -0.02  -0.01   0.04     0.01   0.00  -0.01    -0.02  -0.01   0.01
    25   1    -0.05   0.01   0.09     0.01   0.00  -0.01     0.01  -0.04  -0.02
    26   1    -0.05  -0.01   0.05     0.02   0.01   0.00     0.00  -0.04  -0.10
    27   1     0.00   0.02   0.01    -0.01   0.01   0.00    -0.03  -0.09  -0.02
    28   1    -0.01  -0.05   0.00     0.01   0.02   0.02     0.01  -0.02  -0.01
    29   6    -0.01  -0.06  -0.08     0.01   0.00   0.02     0.00   0.02   0.00
    30   7    -0.03  -0.03  -0.03     0.01   0.00  -0.01     0.02   0.01   0.00
    31   8    -0.05  -0.07  -0.25     0.02   0.00   0.06     0.00   0.03   0.00
    32   8     0.08  -0.08   0.06    -0.01   0.00  -0.03    -0.02   0.02   0.00
    33   1     0.11  -0.05   0.17    -0.01   0.00  -0.06    -0.02   0.01   0.00
    34   1    -0.08  -0.03  -0.08     0.02  -0.01  -0.02     0.02   0.01   0.00
    35   1     0.06  -0.01  -0.06     0.01   0.00  -0.01     0.01   0.01   0.00
                     19                     20                     21
                      A                      A                      A
 Frequencies --    203.2804               208.8903               231.7322
 Red. masses --      1.5729                 2.3435                 7.1856
 Frc consts  --      0.0383                 0.0602                 0.2273
 IR Inten    --     62.3337                23.5423                 6.6967
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01  -0.01  -0.01     0.05   0.01  -0.01
     2   6     0.00   0.00   0.00    -0.01   0.00   0.00     0.05  -0.01   0.01
     3   1     0.01   0.00   0.00    -0.05   0.00  -0.10    -0.07   0.03  -0.21
     4   1     0.00   0.00   0.00     0.01   0.07   0.04     0.11   0.21   0.10
     5   1     0.00   0.00   0.00     0.00  -0.09   0.03     0.09  -0.19   0.09
     6   1     0.00   0.00   0.00     0.00  -0.01   0.01     0.06  -0.04   0.02
     7   6     0.01  -0.01   0.01    -0.01   0.01   0.01    -0.08   0.07  -0.02
     8   6     0.01   0.00   0.01     0.00  -0.01  -0.03    -0.06   0.12   0.03
     9   1     0.00  -0.05   0.00    -0.03   0.05   0.01    -0.04   0.12   0.00
    10   1     0.00   0.00   0.04     0.00   0.00  -0.01    -0.05   0.02  -0.08
    11   1     0.02   0.01  -0.02    -0.01  -0.01   0.05    -0.15   0.03   0.02
    12   1     0.00   0.01   0.01     0.02  -0.02  -0.03    -0.08   0.14   0.03
    13  29     0.00   0.00   0.04     0.01   0.01  -0.03    -0.01  -0.09   0.00
    14  17    -0.01   0.01   0.00    -0.01   0.01  -0.02     0.02  -0.13  -0.01
    15   8    -0.06  -0.01  -0.08    -0.05  -0.02   0.16    -0.01  -0.01   0.23
    16   8    -0.01   0.00  -0.13     0.00   0.00   0.19     0.00   0.01  -0.25
    17   1     0.19   0.03  -0.10    -0.21  -0.04   0.15     0.05   0.03  -0.27
    18   1    -0.05   0.05  -0.09     0.06  -0.06   0.16     0.15   0.01  -0.12
    19   1     0.67   0.06  -0.04     0.72   0.00   0.09     0.02   0.00   0.24
    20   1    -0.52   0.39  -0.16    -0.37   0.29   0.08     0.11  -0.03   0.15
    21   7     0.00   0.00   0.00     0.00   0.01   0.01     0.06   0.05   0.05
    22   6     0.00   0.00   0.00     0.00  -0.01  -0.02     0.08  -0.03  -0.04
    23   8     0.00   0.00   0.00     0.03  -0.03  -0.05     0.16  -0.14  -0.15
    24   8     0.01   0.00   0.00     0.00   0.00  -0.01     0.07   0.06   0.07
    25   1     0.01   0.00   0.00    -0.02   0.02   0.02     0.00   0.15   0.14
    26   1     0.00   0.00   0.00    -0.01   0.01   0.04     0.07   0.05   0.13
    27   1     0.00   0.00   0.00     0.02   0.04   0.00     0.07   0.12   0.03
    28   1     0.00   0.00   0.00    -0.01   0.00  -0.01     0.05   0.05   0.04
    29   6     0.01  -0.01   0.01     0.00  -0.01  -0.04    -0.09   0.14   0.01
    30   7     0.00  -0.01   0.02     0.00   0.00  -0.05     0.00   0.11   0.06
    31   8     0.01  -0.01   0.01    -0.01   0.00  -0.08    -0.10   0.15  -0.04
    32   8     0.02  -0.01   0.01     0.01  -0.01   0.02    -0.15   0.14   0.05
    33   1     0.02   0.00   0.00     0.02  -0.02   0.06    -0.16   0.08   0.09
    34   1     0.04  -0.01   0.06    -0.02   0.00  -0.08    -0.03   0.12   0.05
    35   1    -0.02  -0.03   0.03     0.04   0.03  -0.06     0.01   0.09   0.06
                     22                     23                     24
                      A                      A                      A
 Frequencies --    245.5290               266.1100               277.0999
 Red. masses --      1.4066                 3.9491                 2.4932
 Frc consts  --      0.0500                 0.1648                 0.1128
 IR Inten    --      7.6921                 3.5862                47.1170
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.02   0.07  -0.04     0.06   0.19  -0.08
     2   6     0.00   0.00   0.00     0.04  -0.01   0.01     0.08  -0.04  -0.02
     3   1     0.00   0.00   0.01    -0.10   0.10  -0.15    -0.25   0.28  -0.29
     4   1    -0.01  -0.01  -0.01     0.09   0.21   0.00     0.23   0.52   0.01
     5   1    -0.01   0.01   0.00     0.03  -0.03   0.00     0.15   0.00   0.00
     6   1     0.00   0.00   0.00     0.04   0.02  -0.01     0.08  -0.07  -0.01
     7   6     0.06   0.10   0.00    -0.10   0.14   0.01     0.03  -0.06  -0.01
     8   6    -0.01  -0.02   0.04    -0.12   0.05  -0.02     0.04  -0.01   0.01
     9   1     0.28   0.62   0.10    -0.20  -0.09  -0.03     0.06   0.02   0.01
    10   1     0.08  -0.06  -0.52    -0.21   0.32   0.26     0.08  -0.13  -0.10
    11   1    -0.13  -0.17   0.39     0.11   0.29  -0.15    -0.06  -0.11   0.05
    12   1    -0.04  -0.03   0.04    -0.13   0.07  -0.01     0.05  -0.01   0.00
    13  29     0.02   0.00   0.00     0.14  -0.03  -0.01    -0.05   0.00   0.00
    14  17    -0.01   0.01   0.00    -0.02   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00  -0.01     0.01  -0.01  -0.01    -0.02   0.02   0.01
    16   8     0.00   0.00  -0.01     0.02   0.00  -0.01     0.00   0.00   0.00
    17   1    -0.01   0.01  -0.02    -0.12   0.05  -0.15     0.03   0.00   0.03
    18   1    -0.01   0.01  -0.01    -0.20   0.07  -0.08     0.02   0.00   0.00
    19   1     0.02   0.00  -0.01    -0.14   0.06   0.15     0.20  -0.05  -0.16
    20   1    -0.04   0.01   0.00    -0.22   0.09   0.07     0.27  -0.08  -0.11
    21   7    -0.01  -0.01   0.00    -0.05  -0.11   0.00    -0.01  -0.09   0.04
    22   6     0.00   0.00   0.01     0.02   0.00   0.03     0.04  -0.04   0.00
    23   8    -0.01   0.01   0.01    -0.01   0.13   0.02     0.00   0.06   0.00
    24   8    -0.01  -0.01   0.00    -0.08  -0.08   0.01    -0.11  -0.08   0.08
    25   1     0.00  -0.02  -0.01    -0.02  -0.18  -0.01    -0.02  -0.18  -0.01
    26   1    -0.01  -0.01  -0.01    -0.08  -0.09  -0.11    -0.08  -0.07   0.05
    27   1     0.00  -0.01   0.00    -0.11  -0.20   0.03    -0.01  -0.07   0.03
    28   1    -0.01  -0.01   0.00    -0.02  -0.11   0.07     0.01  -0.16   0.05
    29   6    -0.02  -0.03   0.01    -0.08  -0.02   0.00     0.03   0.01   0.00
    30   7    -0.01  -0.03   0.04    -0.08   0.03   0.02     0.04   0.00  -0.01
    31   8    -0.02  -0.01  -0.04    -0.10  -0.07   0.01     0.03   0.02   0.00
    32   8    -0.06  -0.03  -0.05     0.01  -0.01   0.01     0.01   0.01   0.00
    33   1    -0.05  -0.06   0.02     0.02   0.05  -0.01     0.01   0.00   0.01
    34   1     0.01  -0.03   0.06    -0.08   0.04   0.02     0.03   0.00  -0.01
    35   1    -0.03  -0.04   0.05    -0.06   0.01   0.02     0.03   0.01  -0.01
                     25                     26                     27
                      A                      A                      A
 Frequencies --    290.5729               309.7212               313.0612
 Red. masses --      1.2072                 1.6391                 2.1834
 Frc consts  --      0.0601                 0.0926                 0.1261
 IR Inten    --    341.9120               128.7801               120.1853
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.03   0.02     0.01   0.04  -0.01    -0.01   0.00   0.00
     2   6    -0.02   0.01   0.00     0.00  -0.03  -0.04     0.01   0.01   0.02
     3   1     0.03  -0.05   0.04    -0.05   0.06   0.01    -0.01   0.00  -0.03
     4   1    -0.04  -0.07   0.02     0.03   0.07   0.00     0.00   0.01   0.00
     5   1    -0.02  -0.02   0.01     0.06   0.05  -0.02    -0.03  -0.02   0.01
     6   1    -0.02   0.01   0.00    -0.01  -0.06  -0.02     0.01   0.02   0.02
     7   6    -0.01   0.03   0.00     0.07   0.09   0.01     0.14   0.08   0.00
     8   6    -0.02   0.00   0.00     0.01  -0.04   0.01     0.06  -0.04   0.03
     9   1    -0.02  -0.02  -0.01     0.04  -0.10  -0.03     0.12  -0.17  -0.04
    10   1    -0.04   0.08   0.05    -0.06   0.29   0.18    -0.01   0.30   0.21
    11   1     0.05   0.07  -0.04     0.27   0.23  -0.14     0.34   0.25  -0.20
    12   1    -0.02   0.00   0.00     0.00  -0.05   0.01     0.05  -0.06   0.03
    13  29     0.02   0.00   0.01     0.01   0.03   0.00    -0.03  -0.04   0.01
    14  17     0.00  -0.01  -0.01     0.00  -0.03   0.00     0.00   0.07   0.00
    15   8    -0.06   0.05   0.02     0.01   0.00   0.00     0.00  -0.01   0.00
    16   8     0.00   0.00  -0.01    -0.06   0.02  -0.02     0.05  -0.02   0.02
    17   1    -0.02   0.01  -0.03     0.33  -0.07   0.30    -0.29   0.06  -0.26
    18   1    -0.03   0.01  -0.02     0.45  -0.10   0.20    -0.39   0.08  -0.17
    19   1     0.47  -0.12  -0.40    -0.02   0.01   0.03     0.00   0.00   0.01
    20   1     0.66  -0.21  -0.28    -0.07   0.02   0.04    -0.02   0.00   0.01
    21   7    -0.01   0.01   0.00     0.02   0.03  -0.01     0.00  -0.01   0.01
    22   6    -0.01   0.01   0.00    -0.01  -0.03  -0.01     0.01   0.01   0.01
    23   8    -0.01   0.00   0.01    -0.03  -0.05   0.03     0.02   0.02  -0.02
    24   8     0.00   0.01  -0.01    -0.02   0.00   0.02     0.01  -0.01  -0.01
    25   1     0.00   0.02   0.00     0.02  -0.01  -0.04    -0.01   0.00   0.02
    26   1     0.00   0.01   0.00    -0.07   0.05   0.21     0.10  -0.04  -0.16
    27   1    -0.01   0.02   0.00     0.18   0.22  -0.07    -0.15  -0.16   0.06
    28   1    -0.01   0.02  -0.01    -0.01  -0.11  -0.14     0.02   0.13   0.12
    29   6    -0.01  -0.01   0.00    -0.01  -0.03   0.01     0.02  -0.02   0.01
    30   7    -0.01   0.00   0.00    -0.01  -0.03  -0.01     0.01  -0.03  -0.01
    31   8    -0.01  -0.01   0.01     0.01   0.01  -0.01     0.03   0.06  -0.03
    32   8    -0.01  -0.01   0.00    -0.08  -0.04  -0.01    -0.14  -0.03  -0.01
    33   1    -0.01  -0.01  -0.01    -0.10  -0.10   0.00    -0.17  -0.15   0.02
    34   1    -0.02   0.00  -0.01     0.00  -0.04  -0.01    -0.01  -0.04  -0.05
    35   1     0.00   0.00   0.00    -0.02  -0.02  -0.01     0.03   0.01  -0.02
                     28                     29                     30
                      A                      A                      A
 Frequencies --    319.1570               327.9897               362.9593
 Red. masses --      4.4795                 1.6035                 1.6857
 Frc consts  --      0.2688                 0.1016                 0.1308
 IR Inten    --    207.9034               131.4070                50.9626
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.02   0.00     0.03   0.03   0.00    -0.03   0.07  -0.02
     2   6     0.01   0.00   0.01     0.00  -0.05  -0.07    -0.02  -0.03  -0.01
     3   1    -0.03   0.03  -0.04    -0.04   0.06   0.04    -0.16   0.11  -0.03
     4   1     0.03   0.06   0.01     0.04   0.09   0.04     0.05   0.16  -0.03
     5   1     0.00  -0.01   0.01     0.12   0.04   0.00     0.00   0.08  -0.02
     6   1     0.02   0.00   0.01    -0.02  -0.11  -0.04    -0.03  -0.07   0.01
     7   6     0.02   0.04   0.01    -0.02   0.00   0.00    -0.04   0.02   0.01
     8   6    -0.01  -0.04  -0.01    -0.01   0.01   0.00    -0.01   0.01  -0.06
     9   1     0.01   0.01   0.00    -0.02   0.01   0.00    -0.10   0.08   0.02
    10   1    -0.04   0.12   0.06    -0.01  -0.02  -0.01    -0.02  -0.01   0.01
    11   1     0.12   0.08  -0.01    -0.03  -0.01   0.01    -0.03  -0.02   0.09
    12   1     0.00  -0.05  -0.01    -0.02   0.01   0.00     0.02   0.05  -0.05
    13  29    -0.02   0.16   0.02     0.01   0.00   0.00     0.01  -0.02   0.00
    14  17     0.00  -0.22  -0.01     0.00   0.03   0.00     0.00   0.02   0.00
    15   8     0.01   0.01   0.02     0.01   0.00  -0.02     0.00   0.00   0.00
    16   8     0.06   0.00  -0.01     0.04  -0.05   0.02     0.00   0.01   0.00
    17   1    -0.33   0.08  -0.30    -0.35   0.07  -0.34     0.06  -0.02   0.09
    18   1    -0.55   0.12  -0.31    -0.40   0.10  -0.12     0.06  -0.03   0.00
    19   1    -0.05   0.01   0.04    -0.02   0.01   0.00     0.00   0.00   0.00
    20   1    -0.12   0.03   0.11    -0.03   0.01   0.00     0.03  -0.01  -0.03
    21   7     0.01   0.01   0.02     0.04   0.08  -0.01     0.09   0.09  -0.01
    22   6     0.01   0.00   0.00    -0.03  -0.04  -0.04    -0.04  -0.04  -0.01
    23   8     0.02  -0.01  -0.03    -0.06  -0.09   0.05    -0.05  -0.09   0.04
    24   8     0.00   0.00   0.00    -0.03   0.02   0.03    -0.02  -0.01   0.01
    25   1    -0.01   0.01   0.01     0.03   0.01  -0.08     0.03  -0.01  -0.07
    26   1     0.17  -0.03  -0.18    -0.09   0.11   0.38     0.50  -0.01  -0.33
    27   1    -0.18  -0.16   0.07     0.26   0.42  -0.11    -0.22  -0.18   0.07
    28   1     0.05   0.20   0.16    -0.01  -0.14  -0.20     0.13   0.53   0.21
    29   6     0.00  -0.05  -0.01     0.00   0.00   0.01     0.01  -0.01  -0.04
    30   7    -0.02  -0.04  -0.01     0.00   0.01   0.00    -0.03  -0.02   0.01
    31   8     0.01  -0.04  -0.01    -0.01  -0.01   0.02     0.03   0.01   0.01
    32   8     0.02  -0.06  -0.02     0.01   0.00   0.00     0.01  -0.01   0.02
    33   1     0.03  -0.04  -0.01     0.01   0.01  -0.01    -0.01  -0.02  -0.04
    34   1     0.03  -0.05   0.01     0.00   0.01   0.00     0.02   0.01   0.10
    35   1    -0.04  -0.07  -0.01     0.00   0.00   0.00    -0.08  -0.11   0.04
                     31                     32                     33
                      A                      A                      A
 Frequencies --    381.8967               426.0548               440.6807
 Red. masses --      2.4735                 1.5983                 1.2248
 Frc consts  --      0.2125                 0.1709                 0.1401
 IR Inten    --     43.1397                16.7530                44.9600
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.02  -0.01    -0.10   0.03  -0.03     0.05  -0.01   0.01
     2   6    -0.01  -0.01   0.00    -0.03   0.03   0.08     0.02  -0.02  -0.04
     3   1    -0.06   0.04  -0.01    -0.12   0.04  -0.05     0.05  -0.01   0.02
     4   1     0.02   0.06  -0.02    -0.01   0.00  -0.16     0.02   0.01   0.07
     5   1    -0.01   0.03  -0.01    -0.23   0.08  -0.05     0.11  -0.03   0.02
     6   1    -0.01  -0.03   0.01    -0.04   0.08   0.06     0.02  -0.04  -0.03
     7   6     0.06  -0.06  -0.05     0.00   0.00   0.00    -0.01   0.00   0.00
     8   6    -0.04  -0.02   0.20     0.00   0.00   0.00     0.00   0.00  -0.01
     9   1     0.29  -0.23  -0.06    -0.01   0.00   0.00    -0.02   0.01   0.00
    10   1     0.02  -0.03  -0.11     0.00  -0.01   0.00     0.00   0.00   0.01
    11   1    -0.01   0.03  -0.26    -0.01   0.00   0.00     0.00   0.00   0.01
    12   1    -0.14  -0.13   0.18     0.00   0.01   0.00     0.00   0.01  -0.01
    13  29     0.01   0.00  -0.01     0.00   0.01   0.00     0.00  -0.01   0.00
    14  17     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00  -0.01
    15   8     0.00   0.01  -0.01     0.00   0.02   0.00     0.02   0.07   0.00
    16   8     0.00   0.00   0.01    -0.01  -0.07  -0.01     0.00  -0.02   0.00
    17   1     0.02   0.00   0.03    -0.12   0.20  -0.49    -0.01   0.05  -0.12
    18   1     0.05  -0.01   0.03     0.24   0.16   0.52     0.11   0.04   0.16
    19   1     0.02  -0.01  -0.05     0.01  -0.05  -0.12     0.03  -0.21  -0.57
    20   1    -0.05   0.00   0.04    -0.05  -0.05   0.12    -0.31  -0.22   0.58
    21   7     0.04   0.04  -0.01     0.07   0.00  -0.07    -0.04  -0.01   0.03
    22   6    -0.02  -0.02   0.00     0.00   0.00   0.07    -0.01   0.00  -0.03
    23   8    -0.02  -0.04   0.01     0.04   0.01  -0.01    -0.02   0.00   0.00
    24   8     0.00   0.00   0.01     0.01  -0.07  -0.01     0.00   0.04   0.00
    25   1     0.01   0.00  -0.03    -0.06  -0.06   0.11     0.03   0.04  -0.07
    26   1     0.22   0.00  -0.14     0.07   0.00  -0.03    -0.02  -0.02  -0.03
    27   1    -0.08  -0.08   0.03     0.26   0.00  -0.06    -0.14  -0.05   0.04
    28   1     0.06   0.22   0.08     0.02   0.00  -0.23     0.00   0.01   0.13
    29   6    -0.04  -0.01   0.13     0.00   0.00   0.00     0.00   0.00   0.00
    30   7     0.03   0.09  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    31   8    -0.11  -0.06  -0.04     0.01   0.00   0.02     0.00   0.00   0.01
    32   8     0.05   0.03  -0.09    -0.01   0.00   0.00     0.00   0.00   0.00
    33   1     0.13   0.11   0.15    -0.02  -0.01  -0.02     0.00   0.00  -0.02
    34   1    -0.15  -0.03  -0.35     0.00   0.00   0.00    -0.01   0.00   0.00
    35   1     0.23   0.40  -0.12     0.00   0.00   0.00     0.01  -0.01   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --    445.4149               514.1628               526.3587
 Red. masses --      1.3405                 2.9679                 3.0013
 Frc consts  --      0.1567                 0.4623                 0.4899
 IR Inten    --    100.8345                 2.9712                38.2904
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06  -0.02   0.02     0.01   0.00   0.00     0.08   0.00   0.00
     2   6     0.01  -0.02  -0.05     0.00   0.01  -0.02     0.01   0.12  -0.11
     3   1     0.07  -0.02   0.03     0.04  -0.01   0.01     0.26  -0.07  -0.01
     4   1     0.01   0.00   0.10    -0.02  -0.01   0.03    -0.13  -0.06   0.20
     5   1     0.14  -0.05   0.03     0.04  -0.02   0.01     0.20  -0.10   0.04
     6   1     0.02  -0.06  -0.03     0.00   0.01  -0.02     0.05   0.20  -0.16
     7   6     0.01   0.00   0.00    -0.02  -0.06  -0.02     0.01   0.00   0.00
     8   6     0.00  -0.01   0.00     0.03   0.12   0.07     0.00  -0.01  -0.01
     9   1     0.01   0.00   0.00     0.04  -0.17  -0.04     0.00   0.01   0.00
    10   1     0.00   0.01   0.00     0.16  -0.27  -0.05    -0.01   0.02   0.00
    11   1     0.01   0.00   0.00    -0.34  -0.09  -0.15     0.04   0.01   0.01
    12   1     0.00  -0.01   0.00     0.09   0.21   0.08    -0.01  -0.03  -0.01
    13  29     0.00   0.01   0.00     0.02   0.01   0.00    -0.01   0.00   0.00
    14  17     0.00   0.01   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    15   8    -0.01  -0.04   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8    -0.01  -0.05   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    17   1    -0.07   0.18  -0.41     0.02   0.00  -0.01     0.00   0.01  -0.03
    18   1     0.30   0.13   0.51     0.00   0.01   0.00     0.06   0.00   0.06
    19   1    -0.02   0.11   0.30     0.02   0.01   0.02    -0.01  -0.01  -0.01
    20   1     0.15   0.12  -0.30    -0.02   0.02  -0.01    -0.02   0.00   0.02
    21   7    -0.06  -0.02   0.05    -0.03   0.01   0.00    -0.13   0.17  -0.06
    22   6     0.00   0.00  -0.05     0.01   0.00   0.00     0.07   0.00   0.06
    23   8    -0.03  -0.01   0.01     0.00   0.00   0.01     0.09  -0.05   0.07
    24   8    -0.01   0.06   0.00    -0.01  -0.01   0.00    -0.05  -0.20   0.00
    25   1     0.05   0.05  -0.10     0.00  -0.04  -0.01    -0.27  -0.24   0.48
    26   1    -0.01  -0.03  -0.06    -0.03   0.01   0.00    -0.09   0.16  -0.09
    27   1    -0.22  -0.09   0.07    -0.06   0.02   0.00    -0.29   0.18  -0.07
    28   1    -0.01   0.04   0.20    -0.02   0.01   0.03    -0.08   0.20   0.09
    29   6     0.00   0.00   0.00     0.11  -0.06  -0.03    -0.01   0.01   0.00
    30   7     0.01   0.00   0.00    -0.18   0.15   0.03     0.01  -0.02  -0.01
    31   8     0.00   0.00   0.00     0.15  -0.01  -0.03    -0.01   0.01   0.00
    32   8     0.00   0.00   0.00    -0.10  -0.12   0.02     0.01   0.02   0.00
    33   1     0.01   0.01   0.01    -0.20  -0.34  -0.07     0.03   0.04   0.02
    34   1     0.03  -0.01   0.01    -0.40   0.17  -0.14     0.04  -0.02   0.02
    35   1     0.00  -0.01   0.00    -0.08   0.36  -0.01    -0.02  -0.04   0.00
                     37                     38                     39
                      A                      A                      A
 Frequencies --    543.2374               561.7552               586.0593
 Red. masses --      4.2600                 1.2771                 1.2423
 Frc consts  --      0.7407                 0.2375                 0.2514
 IR Inten    --     32.3065               142.9202               151.8397
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.00    -0.04  -0.02   0.02     0.00   0.00   0.00
     2   6     0.00   0.01   0.00    -0.02   0.03   0.00     0.00   0.00   0.00
     3   1     0.01   0.00  -0.01     0.05  -0.05   0.02     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.05  -0.06   0.01     0.00   0.00   0.00
     5   1     0.01   0.00   0.00    -0.06  -0.03   0.02     0.00   0.00   0.00
     6   1     0.01   0.01   0.00    -0.05   0.00   0.01     0.00   0.00   0.00
     7   6    -0.06   0.07   0.00     0.00   0.00   0.00     0.06  -0.02   0.01
     8   6     0.01   0.11  -0.05     0.00   0.00   0.00     0.02  -0.01   0.03
     9   1    -0.19   0.10  -0.01     0.00   0.00   0.00     0.11  -0.02   0.01
    10   1    -0.03   0.06   0.09     0.00   0.00   0.00     0.04  -0.01  -0.04
    11   1    -0.03   0.05   0.06     0.01   0.00   0.00     0.04  -0.02   0.01
    12   1     0.01   0.21  -0.04     0.00   0.00   0.00     0.07   0.00   0.03
    13  29    -0.03   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14  17     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   8    -0.01   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01  -0.01   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.01  -0.01   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.01  -0.01     0.00   0.00  -0.01     0.00   0.00   0.00
    20   1     0.00   0.00  -0.02    -0.01   0.00   0.01     0.00   0.00   0.00
    21   7     0.00   0.01   0.00    -0.03   0.04  -0.03     0.00   0.00   0.00
    22   6    -0.01   0.00   0.00     0.05  -0.01  -0.01     0.00   0.00   0.00
    23   8     0.00  -0.01   0.01     0.05   0.02  -0.02     0.00   0.00   0.00
    24   8     0.00  -0.01   0.00    -0.03  -0.02   0.07     0.00   0.00   0.00
    25   1    -0.03   0.01   0.05     0.52  -0.39  -0.73     0.00   0.00   0.01
    26   1     0.02   0.01  -0.03     0.00   0.03  -0.03     0.01   0.00   0.00
    27   1    -0.02  -0.01   0.00    -0.03   0.04  -0.03     0.00   0.00   0.00
    28   1     0.01   0.02   0.01    -0.03   0.06  -0.03     0.00   0.01   0.00
    29   6    -0.02  -0.07  -0.06     0.00   0.00   0.00    -0.03   0.02  -0.02
    30   7     0.33   0.17   0.11     0.01   0.00   0.00    -0.04  -0.02  -0.01
    31   8    -0.05  -0.17   0.00     0.00   0.00   0.00    -0.04  -0.01  -0.02
    32   8    -0.08  -0.13   0.05     0.00   0.00   0.00     0.02   0.02   0.07
    33   1    -0.20  -0.20  -0.34     0.00   0.01  -0.01    -0.18   0.16  -0.94
    34   1     0.25   0.10  -0.05     0.01   0.00   0.00    -0.08   0.00  -0.03
    35   1     0.59   0.14   0.03     0.01  -0.01   0.00    -0.04   0.03  -0.01
                     40                     41                     42
                      A                      A                      A
 Frequencies --    633.5276               635.7092               668.3638
 Red. masses --      4.1294                 2.5280                 1.8404
 Frc consts  --      0.9765                 0.6019                 0.4844
 IR Inten    --     14.8215                42.3538                47.0666
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.13  -0.03   0.05     0.01   0.00   0.00     0.00   0.00   0.00
     2   6    -0.11  -0.21  -0.14     0.01   0.02   0.01     0.00   0.00   0.00
     3   1    -0.26   0.03   0.18     0.03   0.00  -0.01     0.00   0.00   0.00
     4   1    -0.16   0.04   0.14     0.01  -0.01  -0.01     0.00   0.00   0.00
     5   1     0.09   0.03   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     6   1    -0.18  -0.27  -0.11     0.02   0.02   0.01     0.00   0.00   0.00
     7   6    -0.02   0.01   0.00    -0.14   0.05  -0.03    -0.08   0.03  -0.02
     8   6    -0.01  -0.01   0.00    -0.11  -0.07   0.04    -0.06  -0.01   0.07
     9   1    -0.02   0.01   0.00    -0.13   0.09  -0.03    -0.03  -0.03  -0.02
    10   1    -0.02   0.02   0.00    -0.23   0.14  -0.05    -0.07   0.02  -0.02
    11   1     0.00   0.01   0.00    -0.03   0.07   0.01    -0.11   0.05  -0.07
    12   1    -0.02   0.00   0.00    -0.22  -0.06   0.03    -0.18  -0.14   0.04
    13  29     0.00   0.00   0.00    -0.01   0.00  -0.01     0.00  -0.01   0.01
    14  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.01
    17   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.01
    18   1     0.02   0.00   0.01     0.01   0.00   0.00    -0.01  -0.01  -0.01
    19   1     0.00   0.00  -0.01     0.01   0.01   0.02     0.00  -0.01  -0.01
    20   1    -0.02   0.00   0.02    -0.01   0.02  -0.02     0.01  -0.01   0.02
    21   7    -0.03   0.05  -0.03    -0.01  -0.01   0.00     0.00   0.00   0.00
    22   6     0.12  -0.14  -0.06    -0.01   0.01   0.01     0.00   0.00   0.00
    23   8     0.01   0.25  -0.03     0.00  -0.01   0.00     0.00   0.00   0.00
    24   8     0.15  -0.04   0.13    -0.01   0.00  -0.01     0.00   0.00   0.00
    25   1    -0.07   0.23   0.36     0.01  -0.02  -0.03     0.00   0.00   0.00
    26   1     0.30  -0.03   0.17    -0.04   0.00   0.00     0.00   0.00   0.00
    27   1    -0.14   0.26  -0.09     0.01  -0.01   0.01     0.00   0.00   0.00
    28   1    -0.03   0.25   0.02    -0.01  -0.03  -0.01     0.00   0.00   0.00
    29   6     0.01  -0.01   0.00     0.04  -0.04   0.06     0.04  -0.05   0.12
    30   7     0.01  -0.01   0.01     0.04  -0.09   0.11     0.04   0.08  -0.11
    31   8     0.02   0.02   0.00     0.12   0.16  -0.04     0.05   0.05  -0.06
    32   8     0.01  -0.01   0.00     0.06  -0.04  -0.01     0.01  -0.05  -0.02
    33   1     0.01   0.00  -0.03     0.03   0.06  -0.31    -0.05  -0.03  -0.30
    34   1    -0.04  -0.01  -0.04    -0.35  -0.15  -0.33     0.64  -0.04   0.27
    35   1     0.07   0.02  -0.01     0.59   0.13  -0.09    -0.49  -0.14   0.09
                     43                     44                     45
                      A                      A                      A
 Frequencies --    783.2266               794.8203               855.6220
 Red. masses --      4.6305                 4.2251                 3.0407
 Frc consts  --      1.6736                 1.5726                 1.3116
 IR Inten    --      3.1768                 5.5214                12.6103
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.15  -0.01  -0.06     0.01   0.00   0.00     0.13   0.03  -0.01
     2   6    -0.02  -0.08  -0.02     0.00  -0.01   0.00     0.03   0.09   0.16
     3   1    -0.12   0.11   0.18    -0.01   0.01   0.02     0.35  -0.08  -0.34
     4   1     0.24   0.14  -0.02     0.01   0.01   0.00     0.21  -0.13  -0.24
     5   1     0.39   0.16  -0.15     0.03   0.01  -0.01    -0.31  -0.11   0.06
     6   1     0.24   0.22  -0.18     0.02   0.01  -0.01    -0.23  -0.02   0.23
     7   6     0.00   0.00   0.00    -0.03   0.03  -0.04     0.01   0.00   0.00
     8   6     0.00   0.00   0.00     0.08   0.05  -0.11     0.00   0.01  -0.01
     9   1     0.02   0.00   0.00    -0.44   0.05  -0.06    -0.02   0.00   0.00
    10   1     0.00   0.00  -0.01     0.17  -0.13   0.26     0.03  -0.02   0.02
    11   1     0.00   0.00  -0.01    -0.10  -0.08   0.13     0.01  -0.01   0.02
    12   1     0.02   0.01   0.01    -0.32  -0.09  -0.16    -0.02   0.01  -0.01
    13  29     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    14  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.01   0.00   0.01     0.01   0.00   0.00     0.00   0.00   0.00
    19   1     0.01   0.00   0.01     0.01   0.01   0.01     0.00   0.00   0.00
    20   1     0.05   0.00  -0.04     0.00   0.01  -0.02     0.00   0.00   0.00
    21   7    -0.06   0.04  -0.03     0.00   0.01   0.00    -0.07   0.08  -0.05
    22   6    -0.28   0.00   0.36    -0.02   0.00   0.02    -0.01  -0.19  -0.12
    23   8    -0.04   0.03  -0.18     0.00   0.00  -0.01    -0.15   0.03  -0.05
    24   8     0.14  -0.06   0.03     0.01   0.00   0.00     0.09  -0.05   0.11
    25   1     0.23   0.13  -0.31     0.01   0.01  -0.02     0.01   0.30  -0.01
    26   1     0.01   0.03   0.06     0.01   0.00  -0.01    -0.21   0.12  -0.24
    27   1    -0.09   0.13  -0.06    -0.02   0.00   0.00     0.05  -0.12   0.01
    28   1    -0.06   0.09  -0.02     0.00   0.01   0.01    -0.09   0.00  -0.13
    29   6    -0.01  -0.01  -0.02     0.19   0.06   0.33    -0.01  -0.01   0.01
    30   7     0.00   0.01   0.00    -0.02  -0.11   0.01     0.00   0.01   0.00
    31   8     0.00   0.01   0.01     0.00  -0.17  -0.11    -0.01   0.01   0.00
    32   8     0.01  -0.01   0.00    -0.09   0.15  -0.03     0.00  -0.01   0.00
    33   1     0.02   0.01   0.01    -0.24  -0.16  -0.18     0.01   0.01  -0.01
    34   1     0.02   0.00   0.01    -0.26   0.06   0.02    -0.02   0.02   0.01
    35   1    -0.02   0.01   0.00     0.16  -0.17  -0.04     0.00   0.00   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --    868.1887               964.6502               978.3503
 Red. masses --      3.3086                 2.4091                 2.1756
 Frc consts  --      1.4694                 1.3208                 1.2269
 IR Inten    --      6.2740                 2.2278                19.6967
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.00    -0.13   0.08  -0.02     0.00   0.00   0.00
     2   6     0.00  -0.01  -0.01     0.02   0.16  -0.12     0.00   0.00   0.00
     3   1    -0.02   0.01   0.02     0.35  -0.09   0.04    -0.01   0.00   0.00
     4   1    -0.01   0.01   0.02    -0.56  -0.07   0.35     0.02   0.00  -0.01
     5   1     0.02   0.01   0.00     0.13  -0.15   0.08    -0.01   0.00   0.00
     6   1     0.02   0.00  -0.01     0.19   0.23  -0.17    -0.01   0.00   0.00
     7   6     0.15  -0.05   0.00     0.00   0.00   0.00     0.06  -0.14  -0.02
     8   6     0.04   0.05  -0.16     0.00   0.00   0.00    -0.12  -0.12  -0.04
     9   1    -0.32   0.05  -0.01     0.00   0.00   0.00    -0.06   0.23   0.04
    10   1     0.34  -0.18   0.32     0.00   0.00   0.00    -0.27   0.25   0.04
    11   1     0.20  -0.18   0.28     0.02   0.00   0.01     0.63  -0.14   0.34
    12   1    -0.27   0.09  -0.18    -0.01   0.00   0.00    -0.34  -0.05  -0.06
    13  29     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   7     0.00  -0.01   0.00     0.12  -0.06   0.08     0.00   0.00   0.00
    22   6     0.01   0.02   0.01    -0.05  -0.07   0.00     0.00   0.00   0.00
    23   8     0.01   0.00   0.01    -0.08   0.00  -0.05     0.00   0.00   0.00
    24   8    -0.01   0.01  -0.01     0.06  -0.06   0.06     0.00   0.00   0.00
    25   1     0.00  -0.03   0.01     0.06   0.10  -0.07     0.00   0.00   0.00
    26   1     0.02  -0.01   0.02    -0.07  -0.01   0.02    -0.01   0.00   0.00
    27   1     0.01   0.01   0.00     0.05  -0.10   0.09    -0.01   0.00   0.00
    28   1     0.00   0.01  -0.01     0.17  -0.20   0.17     0.00   0.00   0.00
    29   6    -0.12  -0.10   0.17     0.00   0.00   0.00     0.05   0.02  -0.04
    30   7    -0.04   0.10   0.04     0.00   0.00   0.00    -0.05   0.15   0.05
    31   8    -0.09   0.16   0.00     0.00   0.00   0.00     0.06  -0.05  -0.02
    32   8     0.06  -0.16  -0.06     0.00   0.00   0.00    -0.02   0.07   0.01
    33   1     0.18   0.23  -0.08     0.00   0.00   0.00    -0.07  -0.10   0.02
    34   1    -0.18   0.25   0.11     0.00   0.00   0.00     0.11   0.02   0.02
    35   1     0.04  -0.02   0.03     0.00   0.00   0.00     0.01   0.13   0.04
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1037.6838              1046.5698              1075.0912
 Red. masses --      1.5951                 1.2372                 1.4334
 Frc consts  --      1.0120                 0.7984                 0.9761
 IR Inten    --      3.0935                14.7837                 2.0492
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.10  -0.08   0.05     0.01  -0.01  -0.09     0.00   0.00   0.00
     2   6     0.14   0.00   0.01    -0.04  -0.01   0.06     0.00   0.00   0.00
     3   1    -0.48   0.08   0.26     0.06   0.00   0.19     0.00   0.00   0.00
     4   1     0.10   0.16   0.03    -0.21   0.07   0.23     0.00   0.00   0.00
     5   1     0.06   0.15  -0.06     0.45  -0.02  -0.10     0.00   0.00   0.00
     6   1     0.38   0.02  -0.01     0.28  -0.14   0.10     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.09  -0.05   0.04
     8   6     0.00   0.00   0.00     0.00   0.00   0.00     0.07  -0.04  -0.08
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.37   0.00   0.07
    10   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.39   0.20  -0.32
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.12   0.13  -0.17
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.45  -0.20  -0.06
    13  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.01   0.00  -0.01     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   7     0.00   0.09  -0.04    -0.04   0.03   0.04     0.00   0.00   0.00
    22   6     0.00  -0.02  -0.03     0.02  -0.01  -0.03     0.00   0.00   0.00
    23   8    -0.02  -0.01   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    24   8     0.01  -0.01   0.01     0.00   0.01   0.00     0.00   0.00   0.00
    25   1     0.00   0.04   0.01     0.00  -0.04   0.03     0.00   0.00   0.00
    26   1    -0.44   0.21  -0.28     0.07   0.00  -0.21     0.00   0.00   0.00
    27   1    -0.10  -0.16   0.03     0.42  -0.26   0.13     0.00   0.00   0.00
    28   1     0.08  -0.26   0.09    -0.21   0.14  -0.38     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.08
    30   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.06   0.02
    31   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.01  -0.01
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02  -0.01
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.03  -0.02
    34   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.24   0.33   0.17
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.14   0.03
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1102.5634              1173.5992              1183.3920
 Red. masses --      1.4477                 2.4520                 2.6903
 Frc consts  --      1.0369                 1.9898                 2.2197
 IR Inten    --    133.7983                59.7911               123.8356
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.09   0.13   0.03     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.23  -0.15   0.05     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.43  -0.08  -0.11     0.01   0.00   0.00
     4   1     0.00   0.00   0.00    -0.39  -0.17   0.12    -0.01   0.00   0.00
     5   1     0.00   0.00   0.00    -0.23  -0.27   0.23     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.34  -0.18   0.06     0.00  -0.01   0.00
     7   6    -0.06  -0.03  -0.09     0.00   0.00   0.00     0.06  -0.10   0.11
     8   6     0.11   0.00   0.07     0.00   0.00   0.00    -0.19   0.23  -0.01
     9   1    -0.29   0.25  -0.06     0.00   0.00   0.00     0.44  -0.04   0.15
    10   1    -0.21   0.17   0.07     0.00   0.00   0.00    -0.15   0.10  -0.12
    11   1     0.24  -0.07   0.18     0.00   0.00   0.00     0.20   0.02  -0.03
    12   1     0.04   0.21   0.09     0.00   0.00   0.00    -0.38   0.25  -0.03
    13  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   7     0.00   0.00   0.00    -0.09   0.01  -0.07     0.00   0.00   0.00
    22   6     0.00   0.00   0.00    -0.03  -0.01   0.06     0.00   0.00   0.00
    23   8     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
    24   8     0.00   0.00   0.00    -0.01   0.05  -0.04     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00  -0.03     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.16  -0.06   0.06     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.04   0.18  -0.12     0.00   0.00   0.00
    28   1     0.00   0.00   0.00    -0.12   0.21  -0.11     0.00   0.00   0.00
    29   6    -0.01   0.00   0.00     0.00   0.00   0.00     0.02   0.02   0.01
    30   7     0.07  -0.05  -0.02     0.00   0.00   0.00     0.10  -0.12  -0.07
    31   8    -0.02   0.01   0.01     0.00   0.00   0.00     0.02   0.00  -0.01
    32   8     0.00  -0.02   0.00     0.00   0.00   0.00     0.00  -0.03  -0.01
    33   1     0.02   0.03   0.01     0.00  -0.01   0.00    -0.04  -0.15  -0.01
    34   1    -0.30   0.12  -0.09     0.01   0.00   0.00    -0.41   0.26   0.02
    35   1    -0.56   0.37   0.14     0.00   0.00   0.00    -0.22  -0.18   0.02
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1194.4717              1227.7459              1255.8999
 Red. masses --      1.3904                 1.3668                 1.3468
 Frc consts  --      1.1688                 1.2139                 1.2516
 IR Inten    --     44.4687                65.0661               181.4141
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.05  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.04   0.08   0.08     0.00   0.00   0.00     0.00   0.00   0.00
     3   1    -0.15   0.02   0.17     0.00   0.00   0.00     0.00   0.00  -0.01
     4   1     0.06   0.12   0.05     0.00   0.00   0.00     0.01   0.00  -0.01
     5   1     0.13   0.10  -0.08     0.00   0.00   0.00    -0.01   0.00   0.00
     6   1     0.24   0.50  -0.13     0.00   0.00   0.00     0.01   0.00  -0.01
     7   6     0.00   0.00   0.00    -0.03  -0.07  -0.01     0.00   0.01   0.03
     8   6     0.00   0.00   0.00     0.04   0.11  -0.01    -0.02  -0.01  -0.03
     9   1     0.00   0.00   0.00     0.09   0.15   0.04     0.07  -0.07   0.02
    10   1     0.00   0.00   0.00    -0.20   0.12  -0.06     0.05  -0.07  -0.05
    11   1     0.00   0.00   0.00     0.26   0.00   0.04     0.00   0.03  -0.04
    12   1     0.00   0.00   0.00     0.24   0.46   0.05    -0.03   0.12  -0.02
    13  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   7    -0.05  -0.07  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    22   6     0.03  -0.04  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    23   8    -0.02   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   8    -0.02  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1    -0.05   0.25  -0.13     0.00   0.00   0.00    -0.01   0.03  -0.02
    26   1     0.36  -0.18   0.31     0.00   0.00   0.00     0.01   0.00   0.00
    27   1    -0.07   0.32  -0.15     0.00   0.00   0.00     0.01   0.00   0.00
    28   1    -0.06   0.26   0.02     0.00   0.00   0.00    -0.01   0.00  -0.01
    29   6     0.00   0.00   0.00     0.01   0.01   0.06    -0.02  -0.06   0.01
    30   7     0.00   0.00   0.00    -0.08  -0.04  -0.01     0.02   0.00   0.01
    31   8     0.00   0.00   0.00    -0.02   0.01  -0.01     0.09  -0.05  -0.03
    32   8     0.00   0.00   0.00    -0.01  -0.03  -0.01    -0.08   0.02   0.02
    33   1     0.00  -0.01   0.00     0.03   0.09   0.00     0.23   0.92   0.04
    34   1     0.00   0.00   0.00     0.46  -0.47  -0.13    -0.03  -0.01  -0.05
    35   1     0.00   0.00   0.00     0.26   0.05  -0.11    -0.12   0.11   0.04
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1278.0420              1283.1494              1303.3126
 Red. masses --      1.5597                 1.4342                 1.4843
 Frc consts  --      1.5010                 1.3913                 1.4855
 IR Inten    --     31.2206               109.1266                73.8276
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.02  -0.09     0.00   0.00   0.09     0.00   0.00   0.00
     2   6    -0.04  -0.05   0.08     0.01   0.00  -0.12     0.00   0.00   0.01
     3   1     0.18  -0.03   0.14    -0.03  -0.01  -0.15     0.00   0.00   0.01
     4   1    -0.16   0.06   0.13     0.17  -0.07  -0.18    -0.01   0.00   0.01
     5   1     0.27  -0.11  -0.03    -0.22   0.03   0.07     0.01   0.00   0.00
     6   1    -0.28   0.00   0.08     0.18   0.07  -0.17    -0.01   0.00   0.01
     7   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.03  -0.08
     8   6     0.00   0.00   0.00     0.00   0.00   0.01     0.02   0.08   0.13
     9   1     0.00   0.00   0.00    -0.01   0.01   0.00    -0.18   0.15  -0.05
    10   1     0.00   0.00   0.00     0.00   0.01   0.01    -0.05   0.07   0.15
    11   1     0.00   0.00   0.00     0.01  -0.01   0.01     0.17  -0.10   0.16
    12   1     0.00   0.00   0.00     0.00  -0.02   0.00     0.05  -0.35   0.10
    13  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.01   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   7     0.05   0.03  -0.04    -0.03   0.01   0.07     0.00   0.00   0.00
    22   6     0.01  -0.07   0.04     0.00  -0.03   0.02     0.00   0.00   0.00
    23   8     0.08   0.02   0.04     0.05   0.01   0.03     0.00   0.00   0.00
    24   8    -0.06   0.00  -0.04    -0.04  -0.04  -0.02     0.00   0.00   0.00
    25   1    -0.15   0.58  -0.33    -0.14   0.61  -0.33     0.00  -0.02   0.01
    26   1    -0.24   0.11   0.00     0.09  -0.01  -0.16     0.00   0.00   0.01
    27   1    -0.23   0.01  -0.03     0.30  -0.17   0.12    -0.02   0.01  -0.01
    28   1     0.16  -0.17   0.21    -0.15   0.06  -0.25     0.01   0.00   0.01
    29   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.03  -0.04
    30   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.00  -0.06
    31   8     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.01   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.04   0.01
    33   1     0.00   0.00   0.00    -0.01  -0.03   0.00     0.09   0.29   0.02
    34   1     0.00   0.00   0.00     0.00   0.01   0.01    -0.08   0.26   0.25
    35   1     0.00   0.00   0.00     0.02  -0.02  -0.01     0.38  -0.53  -0.14
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1372.7883              1379.9986              1434.3998
 Red. masses --      1.5201                 1.8613                 1.9082
 Frc consts  --      1.6878                 2.0885                 2.3132
 IR Inten    --     44.3596               231.2561               417.2801
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.04   0.04   0.04     0.04   0.04   0.01
     2   6     0.00   0.00   0.00    -0.14  -0.06   0.03    -0.12  -0.03   0.04
     3   1     0.00   0.00   0.00     0.08   0.01  -0.18     0.02   0.03  -0.07
     4   1     0.00   0.00   0.00     0.04  -0.14  -0.12    -0.06  -0.13  -0.04
     5   1     0.00   0.00   0.00    -0.05  -0.03   0.07    -0.08  -0.10   0.08
     6   1     0.01   0.00   0.00     0.61   0.47  -0.28     0.72  -0.28   0.12
     7   6     0.05   0.01  -0.06     0.00   0.00   0.00     0.01   0.00   0.00
     8   6    -0.16   0.01   0.00     0.00   0.00   0.00    -0.02   0.02  -0.01
     9   1    -0.11  -0.03  -0.07     0.00   0.00   0.00    -0.02   0.02   0.00
    10   1     0.13  -0.01   0.18     0.00   0.00   0.00     0.00   0.01   0.00
    11   1     0.00  -0.14   0.18     0.00   0.00   0.00    -0.01   0.00  -0.01
    12   1     0.89   0.05   0.11    -0.01   0.00   0.00     0.05  -0.22  -0.03
    13  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   7     0.00   0.00   0.00     0.04   0.03  -0.01     0.03  -0.02  -0.05
    22   6     0.00   0.00   0.00     0.06  -0.16   0.03    -0.03   0.16  -0.09
    23   8     0.00   0.00   0.00     0.00   0.02   0.00     0.00  -0.01   0.01
    24   8     0.00   0.00   0.00    -0.03   0.10  -0.05     0.03  -0.09   0.06
    25   1     0.00   0.00   0.00     0.03  -0.30   0.14    -0.02   0.26  -0.11
    26   1     0.00   0.00   0.00    -0.14   0.07  -0.03    -0.11   0.01   0.10
    27   1     0.00   0.00   0.00    -0.07  -0.06   0.02    -0.20   0.07  -0.08
    28   1     0.00   0.00   0.00     0.07  -0.11   0.05     0.09  -0.02   0.14
    29   6    -0.01  -0.08   0.05     0.00   0.00   0.00     0.01   0.05   0.00
    30   7     0.03   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.02
    31   8     0.02   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.05   0.00     0.00   0.00   0.00     0.00  -0.03   0.00
    33   1    -0.05  -0.10   0.00     0.00   0.01   0.00     0.02   0.04   0.00
    34   1    -0.07   0.03  -0.04     0.00   0.00   0.00     0.03  -0.08  -0.06
    35   1    -0.08  -0.03   0.03     0.00   0.00   0.00    -0.07   0.09   0.03
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1435.6316              1482.0827              1490.5636
 Red. masses --      1.6690                 1.3697                 1.2246
 Frc consts  --      2.0267                 1.7726                 1.6031
 IR Inten    --    127.5351                74.4846                17.1164
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01   0.00     0.00   0.00   0.00    -0.09  -0.03   0.05
     2   6    -0.03  -0.01   0.01     0.00   0.00   0.00    -0.01   0.06  -0.01
     3   1     0.00   0.01  -0.02     0.00   0.00  -0.01     0.42  -0.23  -0.27
     4   1    -0.01  -0.04  -0.01     0.00   0.00   0.00     0.35   0.24  -0.21
     5   1    -0.02  -0.02   0.02     0.00   0.01   0.00     0.39   0.28  -0.12
     6   1     0.19  -0.09   0.04     0.01  -0.02   0.01     0.18  -0.35   0.18
     7   6    -0.03   0.01   0.00    -0.11   0.02  -0.04     0.00   0.00   0.00
     8   6     0.05  -0.07   0.04     0.03   0.06  -0.01     0.00   0.00   0.00
     9   1     0.07  -0.06   0.00     0.53   0.03   0.02    -0.01   0.01   0.00
    10   1    -0.01  -0.01  -0.02     0.31  -0.35   0.28    -0.01   0.01  -0.01
    11   1     0.02   0.00   0.04     0.46   0.08   0.15    -0.01   0.00  -0.01
    12   1    -0.17   0.74   0.11    -0.07  -0.32  -0.06     0.00  -0.01   0.00
    13  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   7     0.01  -0.01  -0.01     0.00   0.00   0.00    -0.01  -0.01  -0.03
    22   6    -0.01   0.04  -0.02     0.00   0.00   0.00     0.00  -0.03   0.03
    23   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    24   8     0.01  -0.02   0.02     0.00   0.00   0.00    -0.01   0.01  -0.01
    25   1    -0.01   0.08  -0.03     0.00   0.00   0.00    -0.01  -0.02   0.04
    26   1    -0.04   0.01   0.03    -0.01   0.00   0.00     0.05  -0.03   0.09
    27   1    -0.04   0.02  -0.02     0.00   0.00   0.00    -0.02   0.03  -0.04
    28   1     0.03   0.01   0.03     0.00   0.01   0.00     0.03   0.00   0.09
    29   6    -0.05  -0.15   0.00    -0.03  -0.09  -0.02     0.00   0.00   0.00
    30   7     0.00   0.02  -0.06     0.00  -0.01   0.02     0.00   0.00   0.00
    31   8     0.01   0.01   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    32   8     0.01   0.10   0.01     0.01   0.05   0.01     0.00   0.00   0.00
    33   1    -0.07  -0.14   0.01    -0.04  -0.09  -0.01     0.00   0.00   0.00
    34   1    -0.09   0.27   0.19     0.03  -0.08  -0.05     0.00   0.00   0.00
    35   1     0.21  -0.29  -0.11    -0.05   0.09   0.03     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1502.2852              1508.6899              1544.9734
 Red. masses --      1.7206                 1.3276                 1.0413
 Frc consts  --      2.2879                 1.7804                 1.4644
 IR Inten    --    104.9384                16.5197                23.4585
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.00    -0.07   0.04   0.01    -0.01  -0.01  -0.04
     2   6     0.00  -0.01   0.00     0.02  -0.08   0.02    -0.02  -0.01  -0.02
     3   1     0.04  -0.01   0.00     0.14  -0.04   0.06     0.37  -0.08   0.53
     4   1     0.04   0.00  -0.06     0.22  -0.16  -0.48     0.32   0.48   0.03
     5   1     0.07  -0.03   0.01     0.50  -0.32   0.16    -0.39  -0.22   0.10
     6   1    -0.02   0.05  -0.02    -0.20   0.40  -0.20     0.08   0.03  -0.05
     7   6    -0.06   0.08  -0.03     0.00  -0.01   0.00     0.00   0.00   0.00
     8   6    -0.03  -0.09   0.00     0.00   0.01   0.00     0.00   0.00   0.00
     9   1     0.32  -0.54  -0.10    -0.02   0.06   0.01     0.02   0.04   0.01
    10   1     0.15  -0.15   0.01    -0.01   0.01   0.01     0.01   0.00   0.03
    11   1     0.20  -0.15   0.51    -0.01   0.02  -0.05    -0.01   0.01  -0.02
    12   1     0.05   0.36   0.05    -0.01  -0.03   0.00     0.00   0.01   0.00
    13  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   7     0.00   0.00   0.00     0.00   0.02   0.02     0.00   0.00   0.01
    22   6     0.00   0.01  -0.01    -0.01   0.09  -0.05     0.00   0.01   0.00
    23   8     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.02  -0.03   0.03     0.00   0.00   0.00
    25   1     0.00  -0.01   0.01     0.02  -0.03   0.02     0.00  -0.03   0.04
    26   1     0.02   0.00   0.00    -0.03   0.03  -0.05     0.00   0.00  -0.04
    27   1    -0.01  -0.01   0.00     0.06  -0.06   0.04    -0.01   0.01   0.01
    28   1     0.00  -0.03   0.00     0.00  -0.04   0.00    -0.01  -0.02  -0.04
    29   6     0.05   0.17   0.02    -0.01  -0.02   0.00     0.00   0.00   0.00
    30   7     0.01   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    31   8    -0.02  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8    -0.01  -0.09  -0.01     0.00   0.01   0.00     0.00   0.00   0.00
    33   1     0.05   0.06   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    34   1    -0.06   0.08   0.02     0.01  -0.01   0.00     0.00   0.00   0.00
    35   1     0.01  -0.08  -0.01     0.00   0.01   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1547.5430              1552.0840              1556.4404
 Red. masses --      1.1781                 1.2801                 1.0906
 Frc consts  --      1.6623                 1.8169                 1.5566
 IR Inten    --     91.8932                80.1039                24.7459
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01  -0.02   0.01     0.00   0.00   0.00
     2   6     0.00  -0.01   0.00     0.00  -0.11   0.03     0.00   0.01   0.00
     3   1     0.00  -0.01  -0.07     0.30  -0.16  -0.34    -0.02   0.01   0.01
     4   1    -0.03   0.00   0.04    -0.09   0.27   0.34     0.00  -0.02  -0.01
     5   1     0.01   0.07  -0.03    -0.14   0.50  -0.23     0.01  -0.02   0.01
     6   1    -0.01   0.03  -0.01    -0.11   0.37  -0.19     0.01  -0.02   0.01
     7   6    -0.01  -0.03  -0.02     0.00   0.00   0.00    -0.02   0.00   0.03
     8   6    -0.03  -0.07  -0.01     0.00   0.01   0.00    -0.04  -0.03   0.02
     9   1     0.33   0.55   0.10    -0.06  -0.04  -0.01    -0.34   0.19   0.03
    10   1     0.12  -0.01   0.57     0.00  -0.02  -0.08     0.30  -0.43  -0.32
    11   1    -0.22   0.07  -0.31     0.05   0.01   0.01     0.46   0.33  -0.33
    12   1     0.04   0.22   0.03     0.00  -0.02   0.00     0.10   0.11   0.05
    13  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   7     0.00   0.00   0.00     0.01   0.02   0.02     0.00   0.00   0.00
    22   6     0.00   0.01   0.00    -0.01   0.08  -0.05     0.00   0.00   0.00
    23   8     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.01  -0.03   0.02     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.01   0.02  -0.01     0.00   0.00   0.00
    26   1     0.01   0.00   0.00    -0.07   0.04  -0.07     0.01   0.00   0.00
    27   1    -0.01  -0.01   0.00    -0.04  -0.05   0.04     0.00   0.00   0.00
    28   1     0.00  -0.02   0.00    -0.02  -0.05  -0.09     0.00   0.00   0.01
    29   6     0.02   0.07   0.01     0.00  -0.01   0.00     0.02   0.04   0.01
    30   7     0.01   0.01  -0.01     0.00   0.00   0.00     0.01   0.00  -0.01
    31   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00  -0.03   0.00     0.00   0.00   0.00     0.00  -0.02   0.00
    33   1     0.02   0.05   0.00     0.00  -0.01   0.00     0.00  -0.03  -0.01
    34   1    -0.04   0.06   0.02     0.00   0.00   0.00    -0.05   0.06   0.03
    35   1     0.00  -0.05   0.00     0.00   0.00   0.00     0.01  -0.05  -0.01
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1633.8294              1672.1634              1676.4092
 Red. masses --      1.1709                 1.0844                 1.0840
 Frc consts  --      1.8416                 1.7865                 1.7949
 IR Inten    --    189.7092               151.9114               133.8603
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00  -0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.02  -0.01  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.07   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.01   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    13  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.01  -0.06
    16   8     0.00   0.00   0.00     0.03   0.00  -0.06     0.00   0.00   0.00
    17   1     0.00  -0.01   0.01    -0.33  -0.39   0.49     0.01   0.01  -0.02
    18   1     0.00   0.01   0.01    -0.22   0.46   0.48     0.01  -0.02  -0.02
    19   1     0.00   0.00   0.00     0.01   0.01   0.02     0.35   0.30   0.53
    20   1     0.00   0.00   0.00     0.00  -0.02   0.02     0.12  -0.52   0.46
    21   7     0.06  -0.07   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    22   6    -0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   8     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   1    -0.45   0.08  -0.38     0.01   0.00  -0.02     0.00   0.00   0.00
    27   1    -0.25   0.46  -0.11     0.03   0.02   0.00     0.00   0.00   0.00
    28   1    -0.13   0.46  -0.33     0.01  -0.01   0.04     0.00   0.00   0.00
    29   6     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.01   0.01   0.03     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.01   0.04  -0.01     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1706.6120              1717.4144              1735.9183
 Red. masses --      1.1056                 1.0409                 1.0633
 Frc consts  --      1.8972                 1.8088                 1.8879
 IR Inten    --     72.5684                49.5851                84.4357
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.01   0.00  -0.02    -0.01  -0.02   0.00
     3   1     0.00   0.00   0.00     0.01   0.00   0.02     0.02   0.00  -0.01
     4   1     0.00   0.00   0.00     0.02   0.02   0.00    -0.01   0.03   0.03
     5   1     0.00   0.00   0.00    -0.03   0.00   0.00    -0.05   0.03  -0.02
     6   1     0.00   0.00   0.00    -0.04   0.03  -0.03    -0.01   0.03  -0.03
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.02   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.02   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.01   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.03   0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    13  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.02  -0.02   0.03    -0.01  -0.01   0.01     0.02   0.02  -0.02
    18   1    -0.01   0.02   0.03    -0.01   0.01   0.01     0.00  -0.02  -0.03
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   7     0.00   0.00   0.00     0.02  -0.01  -0.03    -0.04  -0.03  -0.02
    22   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.00  -0.01
    23   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.01
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00  -0.02   0.01
    26   1    -0.04   0.01   0.04    -0.39   0.08   0.56    -0.20   0.03  -0.21
    27   1     0.03  -0.03   0.01     0.00  -0.46   0.12     0.63   0.19  -0.07
    28   1     0.01   0.05   0.02    -0.03   0.53  -0.04     0.17   0.27   0.59
    29   6     0.03  -0.02  -0.01     0.02   0.00   0.00     0.02   0.00  -0.01
    30   7     0.02   0.07   0.03     0.00  -0.01   0.00     0.00   0.00   0.00
    31   8    -0.02   0.01   0.01    -0.01   0.00   0.00    -0.01   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.01   0.03   0.00     0.01   0.02   0.00     0.01   0.02   0.00
    34   1    -0.17  -0.29  -0.60     0.01   0.03   0.05     0.01   0.02   0.03
    35   1    -0.24  -0.65   0.15     0.02   0.05  -0.01     0.01   0.03  -0.01
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1783.7768              1859.2119              3130.5398
 Red. masses --      7.1131                 8.3053                 1.0371
 Frc consts  --     13.3349                16.9146                 5.9886
 IR Inten    --    921.0099               750.8077                 9.6976
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
     2   6    -0.01   0.00   0.00    -0.03  -0.05   0.00     0.00   0.00   0.00
     3   1     0.00   0.00  -0.01     0.02  -0.02  -0.04     0.00   0.00   0.00
     4   1     0.00  -0.01  -0.01    -0.02  -0.01   0.02     0.00   0.00   0.00
     5   1     0.02   0.00   0.00     0.02   0.02  -0.01     0.00   0.00   0.00
     6   1     0.00  -0.02   0.01    -0.05  -0.08   0.03     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.03  -0.02
     8   6    -0.07  -0.02   0.01     0.01   0.00   0.00     0.00   0.00   0.01
     9   1     0.03   0.01   0.00     0.00   0.00   0.00    -0.05  -0.10   0.62
    10   1     0.00  -0.01   0.04     0.00   0.00   0.00     0.33   0.31  -0.08
    11   1    -0.03  -0.01  -0.01     0.00   0.00   0.00     0.16  -0.53  -0.29
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.06
    13  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01  -0.01   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    18   1     0.00   0.02   0.02    -0.01  -0.01  -0.01     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.01  -0.01    -0.01  -0.01   0.01     0.00   0.00   0.00
    21   7     0.00   0.01   0.01     0.01   0.00   0.00     0.00   0.00   0.00
    22   6     0.09   0.04   0.04     0.56   0.17   0.28     0.00   0.00   0.00
    23   8    -0.05  -0.02  -0.03    -0.34  -0.11  -0.17     0.00   0.00   0.00
    24   8    -0.01  -0.01   0.00    -0.05  -0.02  -0.02     0.00   0.00   0.00
    25   1    -0.02   0.09  -0.04    -0.09   0.41  -0.20     0.00   0.00   0.00
    26   1     0.12  -0.02  -0.06    -0.20   0.07  -0.11     0.00   0.00   0.00
    27   1    -0.14   0.03   0.00     0.15   0.11  -0.04     0.00   0.00   0.00
    28   1    -0.01  -0.18  -0.16     0.02   0.21   0.13     0.00   0.00   0.00
    29   6     0.55  -0.22  -0.14    -0.09   0.04   0.02     0.00   0.00   0.00
    30   7     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   8    -0.31   0.12   0.08     0.06  -0.03  -0.01     0.00   0.00   0.00
    32   8    -0.06   0.01   0.01     0.01  -0.01   0.00     0.00   0.00   0.00
    33   1     0.13   0.48   0.02    -0.02  -0.07   0.00     0.00   0.00   0.00
    34   1     0.01   0.16   0.22     0.00  -0.02  -0.02     0.00   0.00   0.00
    35   1     0.08   0.20  -0.05     0.00  -0.02   0.00     0.00   0.00   0.00
                     82                     83                     84
                      A                      A                      A
 Frequencies --   3142.7780              3150.8117              3180.6918
 Red. masses --      1.0361                 1.0840                 1.0868
 Frc consts  --      6.0294                 6.3407                 6.4783
 IR Inten    --      3.1540                 6.5008                 5.9344
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04   0.00  -0.03     0.00   0.00   0.00     0.01   0.01   0.01
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.04  -0.07
     3   1    -0.18  -0.54   0.05     0.00   0.00   0.00    -0.04  -0.11   0.01
     4   1    -0.31   0.25  -0.29     0.00   0.00   0.00    -0.06   0.05  -0.06
     5   1     0.03   0.28   0.58     0.00   0.00   0.00    -0.01  -0.04  -0.08
     6   1     0.00  -0.02  -0.05     0.00   0.00   0.00     0.05   0.43   0.88
     7   6     0.00   0.00   0.00    -0.01   0.00   0.01     0.00   0.00   0.00
     8   6     0.00   0.00   0.00     0.01   0.01  -0.08     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.01   0.01  -0.07     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.05   0.05  -0.01     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.03  -0.10  -0.05     0.00   0.00   0.00
    12   1     0.00   0.00   0.00    -0.10  -0.10   0.98     0.00   0.00   0.00
    13  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
    28   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00    -0.01   0.00  -0.01     0.00   0.00   0.00
                     85                     86                     87
                      A                      A                      A
 Frequencies --   3201.5821              3218.2285              3222.7345
 Red. masses --      1.1034                 1.1032                 1.1056
 Frc consts  --      6.6638                 6.7320                 6.7655
 IR Inten    --     20.9482                 7.0820                 4.3857
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.09  -0.03
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.26   0.73  -0.08
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.10   0.06  -0.09
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.25   0.53
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.06   0.13
     7   6     0.00  -0.06  -0.07    -0.05  -0.06   0.05     0.00   0.00   0.00
     8   6     0.00   0.00  -0.01     0.00   0.00   0.01     0.00   0.00   0.00
     9   1    -0.04  -0.10   0.56     0.03   0.07  -0.51     0.00   0.00   0.00
    10   1     0.21   0.17  -0.06     0.62   0.56  -0.14     0.00   0.00   0.00
    11   1    -0.20   0.65   0.34    -0.03   0.07   0.05     0.00   0.00   0.00
    12   1    -0.01  -0.01   0.11     0.01   0.01  -0.08     0.00   0.00   0.00
    13  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     88                     89                     90
                      A                      A                      A
 Frequencies --   3227.9714              3412.3910              3564.1517
 Red. masses --      1.1030                 1.0620                 1.0652
 Frc consts  --      6.7717                 7.2858                 7.9726
 IR Inten    --      7.4114               678.5887               171.4708
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.03  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   1    -0.08  -0.20   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.55  -0.43   0.49     0.01   0.00   0.00     0.00   0.00   0.00
     5   1     0.01   0.21   0.41     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.05   0.10     0.00   0.00   0.01     0.00   0.00  -0.01
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   7     0.00   0.00   0.00    -0.06   0.00   0.01    -0.03  -0.03   0.05
    22   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00    -0.04  -0.15   0.00     0.17   0.64   0.03
    27   1     0.00   0.00   0.00    -0.01   0.04   0.15     0.00  -0.22  -0.69
    28   1     0.00   0.00   0.00     0.91   0.08  -0.34     0.18   0.01  -0.06
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
                     91                     92                     93
                      A                      A                      A
 Frequencies --   3598.8458              3610.9346              3677.8920
 Red. masses --      1.0551                 1.0940                 1.0912
 Frc consts  --      8.0517                 8.4042                 8.6964
 IR Inten    --     46.2645               160.4894                83.4384
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00  -0.01
    13  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   7     0.00   0.00   0.00    -0.01  -0.07  -0.05     0.00   0.00   0.00
    22   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.19   0.71   0.01     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.01   0.20   0.65     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.01  -0.01  -0.01     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   7    -0.03  -0.03  -0.04     0.00   0.00   0.00    -0.02  -0.04   0.07
    31   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.21   0.34  -0.27     0.00   0.00   0.00     0.41   0.62  -0.46
    35   1     0.25   0.06   0.83     0.00   0.00   0.00    -0.15  -0.04  -0.45
                     94                     95                     96
                      A                      A                      A
 Frequencies --   3923.0024              3928.1827              3946.1821
 Red. masses --      1.0672                 1.0669                 1.0451
 Frc consts  --      9.6772                 9.6999                 9.5890
 IR Inten    --    269.7772               256.6640                97.7039
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.01  -0.04
    17   1     0.00   0.01   0.00     0.00   0.01   0.00    -0.13   0.60   0.34
    18   1     0.00  -0.01   0.00     0.00  -0.01   0.00    -0.26  -0.51   0.32
    19   1     0.00   0.01   0.00     0.00   0.01   0.00     0.01  -0.18   0.08
    20   1     0.00  -0.01   0.00     0.00  -0.01  -0.01     0.09   0.13   0.11
    21   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   8    -0.05  -0.02  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.84   0.34   0.42     0.02   0.01   0.01     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.06  -0.02  -0.01     0.00   0.00   0.00
    33   1     0.02  -0.01  -0.01    -0.92   0.31   0.23     0.01   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     97                     98                     99
                      A                      A                      A
 Frequencies --   3946.6687              4035.3463              4035.6587
 Red. masses --      1.0451                 1.0836                 1.0834
 Frc consts  --      9.5915                10.3960                10.3959
 IR Inten    --     53.3463               190.0551               194.9870
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.02  -0.01   0.04    -0.02  -0.07  -0.01     0.00   0.00   0.00
    16   8     0.01   0.00  -0.01     0.00   0.00   0.00    -0.01  -0.07   0.00
    17   1    -0.04   0.18   0.10     0.00  -0.01   0.00    -0.15   0.57   0.35
    18   1    -0.08  -0.15   0.09     0.00  -0.01   0.00     0.30   0.55  -0.37
    19   1    -0.03   0.62  -0.29    -0.04   0.62  -0.31     0.00   0.01   0.00
    20   1    -0.31  -0.45  -0.38     0.34   0.46   0.42     0.00   0.00   0.00
    21   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1    -0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  1 and mass   1.00783
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  6 and mass  12.00000
 Atom     8 has atomic number  6 and mass  12.00000
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number 29 and mass  62.92960
 Atom    14 has atomic number 17 and mass  34.96885
 Atom    15 has atomic number  8 and mass  15.99491
 Atom    16 has atomic number  8 and mass  15.99491
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  1 and mass   1.00783
 Atom    21 has atomic number  7 and mass  14.00307
 Atom    22 has atomic number  6 and mass  12.00000
 Atom    23 has atomic number  8 and mass  15.99491
 Atom    24 has atomic number  8 and mass  15.99491
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  1 and mass   1.00783
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  1 and mass   1.00783
 Atom    29 has atomic number  6 and mass  12.00000
 Atom    30 has atomic number  7 and mass  14.00307
 Atom    31 has atomic number  8 and mass  15.99491
 Atom    32 has atomic number  8 and mass  15.99491
 Atom    33 has atomic number  1 and mass   1.00783
 Atom    34 has atomic number  1 and mass   1.00783
 Atom    35 has atomic number  1 and mass   1.00783
 Molecular mass:   313.02276 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3719.873146054.079157954.80801
           X            0.99994   0.00973  -0.00502
           Y           -0.00978   0.99990  -0.01068
           Z            0.00491   0.01073   0.99993
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02328     0.01431     0.01089
 Rotational constants (GHZ):           0.48516     0.29810     0.22687
 Zero-point vibrational energy     776241.3 (Joules/Mol)
                                  185.52613 (Kcal/Mol)
 Warning -- explicit consideration of  39 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     41.91    54.55    61.41    80.93    88.36
          (Kelvin)            108.20   122.91   125.90   135.10   139.34
                              152.35   162.15   172.07   229.11   249.04
                              259.63   270.25   286.65   292.47   300.55
                              333.41   353.26   382.87   398.68   418.07
                              445.62   450.42   459.20   471.90   522.22
                              549.46   613.00   634.04   640.85   739.76
                              757.31   781.60   808.24   843.21   911.50
                              914.64   961.63  1126.89  1143.57  1231.05
                             1249.13  1387.91  1407.63  1492.99  1505.78
                             1546.81  1586.34  1688.55  1702.64  1718.58
                             1766.45  1806.96  1838.82  1846.16  1875.17
                             1975.13  1985.51  2063.78  2065.55  2132.38
                             2144.59  2161.45  2170.67  2222.87  2226.57
                             2233.10  2239.37  2350.71  2405.87  2411.98
                             2455.43  2470.97  2497.60  2566.45  2674.99
                             4504.14  4521.75  4533.31  4576.30  4606.36
                             4630.31  4636.79  4644.33  4909.66  5128.01
                             5177.93  5195.32  5291.66  5644.32  5651.77
                             5677.67  5678.37  5805.96  5806.41
 
 Zero-point correction=                           0.295655 (Hartree/Particle)
 Thermal correction to Energy=                    0.320204
 Thermal correction to Enthalpy=                  0.321149
 Thermal correction to Gibbs Free Energy=         0.239726
 Sum of electronic and zero-point Energies=          -2900.900894
 Sum of electronic and thermal Energies=             -2900.876344
 Sum of electronic and thermal Enthalpies=           -2900.875400
 Sum of electronic and thermal Free Energies=        -2900.956822
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  200.931             82.722            171.368
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.119
 Rotational               0.889              2.981             33.549
 Vibrational            199.154             76.760             93.322
 Vibration     1          0.593              1.984              5.888
 Vibration     2          0.594              1.982              5.365
 Vibration     3          0.595              1.980              5.131
 Vibration     4          0.596              1.975              4.585
 Vibration     5          0.597              1.973              4.411
 Vibration     6          0.599              1.966              4.012
 Vibration     7          0.601              1.959              3.762
 Vibration     8          0.601              1.958              3.715
 Vibration     9          0.603              1.954              3.577
 Vibration    10          0.603              1.951              3.517
 Vibration    11          0.605              1.945              3.343
 Vibration    12          0.607              1.939              3.222
 Vibration    13          0.609              1.933              3.107
 Vibration    14          0.621              1.892              2.559
 Vibration    15          0.627              1.876              2.402
 Vibration    16          0.629              1.866              2.324
 Vibration    17          0.633              1.857              2.249
 Vibration    18          0.637              1.841              2.140
 Vibration    19          0.639              1.835              2.103
 Vibration    20          0.642              1.827              2.053
 Vibration    21          0.653              1.792              1.865
 Vibration    22          0.660              1.770              1.762
 Vibration    23          0.672              1.735              1.621
 Vibration    24          0.678              1.716              1.552
 Vibration    25          0.687              1.691              1.471
 Vibration    26          0.699              1.655              1.364
 Vibration    27          0.701              1.649              1.346
 Vibration    28          0.705              1.637              1.314
 Vibration    29          0.711              1.620              1.270
 Vibration    30          0.737              1.549              1.109
 Vibration    31          0.751              1.509              1.032
 Vibration    32          0.788              1.414              0.872
 Vibration    33          0.801              1.381              0.824
 Vibration    34          0.805              1.371              0.810
 Vibration    35          0.869              1.219              0.624
 Vibration    36          0.881              1.192              0.595
 Vibration    37          0.898              1.155              0.558
 Vibration    38          0.917              1.114              0.520
 Vibration    39          0.943              1.062              0.474
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.541793-110       -110.266166       -253.897231
 Total V=0       0.531218D+26         25.725273         59.234631
 Vib (Bot)       0.259738-125       -125.585465       -289.171219
 Vib (Bot)    1  0.710891D+01          0.851803          1.961349
 Vib (Bot)    2  0.545801D+01          0.737034          1.697084
 Vib (Bot)    3  0.484657D+01          0.685434          1.578271
 Vib (Bot)    4  0.367262D+01          0.564976          1.300905
 Vib (Bot)    5  0.336191D+01          0.526587          1.212511
 Vib (Bot)    6  0.274058D+01          0.437843          1.008171
 Vib (Bot)    7  0.240875D+01          0.381791          0.879107
 Vib (Bot)    8  0.235068D+01          0.371193          0.854704
 Vib (Bot)    9  0.218808D+01          0.340062          0.783023
 Vib (Bot)   10  0.212039D+01          0.326417          0.751602
 Vib (Bot)   11  0.193584D+01          0.286870          0.660544
 Vib (Bot)   12  0.181622D+01          0.259168          0.596756
 Vib (Bot)   13  0.170886D+01          0.232707          0.535827
 Vib (Bot)   14  0.126986D+01          0.103756          0.238906
 Vib (Bot)   15  0.116311D+01          0.065621          0.151097
 Vib (Bot)   16  0.111285D+01          0.046435          0.106921
 Vib (Bot)   17  0.106634D+01          0.027895          0.064230
 Vib (Bot)   18  0.100110D+01          0.000479          0.001103
 Vib (Bot)   19  0.979649D+00         -0.008929         -0.020561
 Vib (Bot)   20  0.951238D+00         -0.021711         -0.049991
 Vib (Bot)   21  0.849294D+00         -0.070942         -0.163350
 Vib (Bot)   22  0.796574D+00         -0.098774         -0.227435
 Vib (Bot)   23  0.727678D+00         -0.138061         -0.317896
 Vib (Bot)   24  0.694893D+00         -0.158082         -0.363997
 Vib (Bot)   25  0.657919D+00         -0.181827         -0.418673
 Vib (Bot)   26  0.610625D+00         -0.214225         -0.493272
 Vib (Bot)   27  0.602936D+00         -0.219729         -0.505945
 Vib (Bot)   28  0.589293D+00         -0.229668         -0.528831
 Vib (Bot)   29  0.570374D+00         -0.243840         -0.561463
 Vib (Bot)   30  0.503992D+00         -0.297576         -0.685195
 Vib (Bot)   31  0.472812D+00         -0.325311         -0.749057
 Vib (Bot)   32  0.410214D+00         -0.386989         -0.891076
 Vib (Bot)   33  0.392069D+00         -0.406637         -0.936316
 Vib (Bot)   34  0.386435D+00         -0.412924         -0.950792
 Vib (Bot)   35  0.315612D+00         -0.500846         -1.153241
 Vib (Bot)   36  0.304870D+00         -0.515886         -1.187871
 Vib (Bot)   37  0.290756D+00         -0.536472         -1.235271
 Vib (Bot)   38  0.276200D+00         -0.558777         -1.286631
 Vib (Bot)   39  0.258432D+00         -0.587654         -1.353123
 Vib (V=0)       0.254668D+11         10.405975         23.960642
 Vib (V=0)    1  0.762647D+01          0.882324          2.031626
 Vib (V=0)    2  0.598086D+01          0.776764          1.788565
 Vib (V=0)    3  0.537229D+01          0.730160          1.681254
 Vib (V=0)    4  0.420650D+01          0.623921          1.436631
 Vib (V=0)    5  0.389889D+01          0.590941          1.360693
 Vib (V=0)    6  0.328582D+01          0.516644          1.189616
 Vib (V=0)    7  0.296010D+01          0.471306          1.085221
 Vib (V=0)    8  0.290327D+01          0.462887          1.065836
 Vib (V=0)    9  0.274448D+01          0.438460          1.009590
 Vib (V=0)   10  0.267855D+01          0.427899          0.985275
 Vib (V=0)   11  0.249937D+01          0.397831          0.916040
 Vib (V=0)   12  0.238378D+01          0.377267          0.868690
 Vib (V=0)   13  0.228051D+01          0.358032          0.824398
 Vib (V=0)   14  0.186475D+01          0.270621          0.623127
 Vib (V=0)   15  0.176603D+01          0.246997          0.568732
 Vib (V=0)   16  0.172001D+01          0.235531          0.542331
 Vib (V=0)   17  0.167774D+01          0.224725          0.517449
 Vib (V=0)   18  0.161902D+01          0.209253          0.481822
 Vib (V=0)   19  0.159987D+01          0.204085          0.469922
 Vib (V=0)   20  0.157464D+01          0.197182          0.454027
 Vib (V=0)   21  0.148555D+01          0.171886          0.395782
 Vib (V=0)   22  0.144049D+01          0.158512          0.364987
 Vib (V=0)   23  0.138290D+01          0.140791          0.324184
 Vib (V=0)   24  0.135608D+01          0.132286          0.304600
 Vib (V=0)   25  0.132635D+01          0.122659          0.282432
 Vib (V=0)   26  0.128922D+01          0.110326          0.254035
 Vib (V=0)   27  0.128328D+01          0.108322          0.249421
 Vib (V=0)   28  0.127283D+01          0.104771          0.241243
 Vib (V=0)   29  0.125850D+01          0.099854          0.229923
 Vib (V=0)   30  0.120994D+01          0.082762          0.190567
 Vib (V=0)   31  0.118815D+01          0.074872          0.172398
 Vib (V=0)   32  0.114674D+01          0.059466          0.136925
 Vib (V=0)   33  0.113539D+01          0.055144          0.126975
 Vib (V=0)   34  0.113193D+01          0.053818          0.123922
 Vib (V=0)   35  0.109128D+01          0.037936          0.087351
 Vib (V=0)   36  0.108562D+01          0.035676          0.082147
 Vib (V=0)   37  0.107839D+01          0.032777          0.075472
 Vib (V=0)   38  0.107121D+01          0.029877          0.068793
 Vib (V=0)   39  0.106284D+01          0.026467          0.060943
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.217680D+09          8.337819         19.198538
 Rotational      0.479126D+07          6.680449         15.382303
 
                                                   Alanine_SS_H_Neu_CuCl_H2O_nodi
 sp
                                                             IR Spectrum
 
    443333       3333    3 33333333                  11111111111111111111111111111111                                                
    009999       6655    4 22221111                  8777766655555544443332222111100099887766655555444333333222222211111111          
    334422       7196    1 22108543                  58310773554400983387087529870743766598633864214428621119764300988752109988765432
    657683       8194    2 83821131                  94677624628592126403338684343578858653864623645162389301766293980390367485516389
 
    XXXXXX       XXXX    X XXXXXXXX                  XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
    XX XXX       XX X    X                           XXX XXXX XX  X XXXX XX X  X X            XX   X    XXXXX                        
    XX  XX        X X    X                           XX   XXX        XXX    X  X X            XX        XXXXX                        
    XX  XX          X    X                           XX     X         XX    X                            X  X                        
        XX               X                           XX               XX                                 X  X                        
        XX               X                           XX               X                                     X                        
                         X                           XX               X                                     X                        
                         X                           XX               X                                                              
                         X                           XX               X                                                              
                         X                           XX                                                                              
                         X                           XX                                                                              
                         X                           XX                                                                              
                         X                           XX                                                                              
                         X                           XX                                                                              
                         X                           XX                                                                              
                                                     XX                                                                              
                                                      X                                                                              
                                                      X                                                                              
                                                      X                                                                              
                                                      X                                                                              
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000123    0.000017567   -0.000001466
      2        6           0.000004282    0.000013667    0.000001944
      3        1           0.000007651    0.000013264    0.000004393
      4        1          -0.000001477    0.000019703   -0.000002560
      5        1           0.000001591    0.000013168   -0.000000589
      6        1           0.000005906    0.000018375    0.000000626
      7        6          -0.000003328   -0.000015018    0.000003283
      8        6           0.000000590   -0.000010708    0.000003283
      9        1           0.000004066   -0.000019836    0.000004370
     10        1          -0.000000014   -0.000019968    0.000002862
     11        1           0.000003721   -0.000019004    0.000008945
     12        1           0.000001834   -0.000006885    0.000007026
     13       29          -0.000005777   -0.000002218   -0.000004391
     14       17          -0.000014388   -0.000002775   -0.000010310
     15        8          -0.000006802    0.000006002   -0.000006559
     16        8          -0.000005638   -0.000013741   -0.000005776
     17        1          -0.000008141   -0.000014596   -0.000006184
     18        1          -0.000004556   -0.000005464   -0.000001075
     19        1          -0.000007922    0.000013228   -0.000008336
     20        1           0.000001236    0.000001157   -0.000000413
     21        7           0.000003770    0.000010331    0.000007413
     22        6          -0.000000604    0.000011876    0.000000889
     23        8          -0.000011810    0.000001438   -0.000009063
     24        8          -0.000000520    0.000022609   -0.000003111
     25        1          -0.000001593    0.000015246   -0.000004034
     26        1           0.000010571    0.000001862    0.000008721
     27        1           0.000007465    0.000001952   -0.000005870
     28        1           0.000001941    0.000004326    0.000004728
     29        6           0.000001978   -0.000005520    0.000003294
     30        7          -0.000000597   -0.000005739   -0.000002898
     31        8           0.000009943   -0.000000303    0.000002117
     32        8           0.000009896   -0.000009149    0.000009255
     33        1           0.000008783   -0.000011745    0.000010853
     34        1          -0.000006165   -0.000008350   -0.000005351
     35        1          -0.000005766   -0.000014753   -0.000006017
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000022609 RMS     0.000008608
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Mar 24 04:19:50 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000011422 RMS     0.000002589
 Search for a local minimum.
 Step number   1 out of a maximum of    2
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00027   0.00048   0.00065   0.00081   0.00110
     Eigenvalues ---    0.00175   0.00181   0.00201   0.00292   0.00313
     Eigenvalues ---    0.00403   0.00479   0.00852   0.00898   0.01188
     Eigenvalues ---    0.01294   0.01315   0.01456   0.01496   0.01997
     Eigenvalues ---    0.02201   0.02258   0.02400   0.02700   0.02862
     Eigenvalues ---    0.02921   0.03131   0.03283   0.03753   0.03881
     Eigenvalues ---    0.03950   0.04354   0.04472   0.04592   0.04690
     Eigenvalues ---    0.04712   0.04811   0.04875   0.05000   0.05123
     Eigenvalues ---    0.05230   0.05686   0.05775   0.05890   0.06533
     Eigenvalues ---    0.07440   0.07721   0.09235   0.09559   0.09852
     Eigenvalues ---    0.10642   0.12304   0.12976   0.13298   0.13544
     Eigenvalues ---    0.13985   0.14933   0.15388   0.16398   0.17070
     Eigenvalues ---    0.17128   0.17603   0.17904   0.18697   0.19542
     Eigenvalues ---    0.21151   0.22315   0.23905   0.25227   0.29607
     Eigenvalues ---    0.29736   0.31414   0.31909   0.33702   0.34570
     Eigenvalues ---    0.35552   0.35768   0.35863   0.35942   0.36099
     Eigenvalues ---    0.36375   0.36634   0.36876   0.41615   0.44835
     Eigenvalues ---    0.45664   0.46722   0.46727   0.47815   0.50788
     Eigenvalues ---    0.55330   0.55852   0.57136   0.57171   0.57482
     Eigenvalues ---    0.57517   0.61447   0.81225   0.94715
 Angle between quadratic step and forces=  80.88 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00022131 RMS(Int)=  0.00000002
 Iteration  2 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 9.44D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87506   0.00000   0.00000  -0.00001  -0.00001   2.87505
    R2        2.04625   0.00000   0.00000   0.00001   0.00001   2.04626
    R3        2.04611   0.00000   0.00000   0.00000   0.00000   2.04611
    R4        2.04855   0.00000   0.00000   0.00000   0.00000   2.04855
    R5        2.05050   0.00000   0.00000   0.00000   0.00000   2.05049
    R6        2.81508   0.00000   0.00000   0.00001   0.00001   2.81509
    R7        2.86470   0.00000   0.00000   0.00001   0.00001   2.86471
    R8        2.87672   0.00001   0.00000   0.00002   0.00002   2.87673
    R9        2.04999   0.00000   0.00000   0.00000   0.00000   2.05000
   R10        2.04688   0.00000   0.00000   0.00000   0.00000   2.04688
   R11        2.05036   0.00000   0.00000   0.00001   0.00001   2.05037
   R12        2.05500   0.00001   0.00000   0.00002   0.00002   2.05502
   R13        2.86277   0.00000   0.00000   0.00001   0.00001   2.86279
   R14        2.77366   0.00001   0.00000   0.00002   0.00002   2.77368
   R15        4.27755   0.00000   0.00000  -0.00001  -0.00001   4.27754
   R16        4.39191   0.00000   0.00000   0.00002   0.00002   4.39193
   R17        4.35781   0.00000   0.00000   0.00010   0.00010   4.35791
   R18        3.92805   0.00000   0.00000   0.00002   0.00002   3.92806
   R19        3.85689   0.00000   0.00000  -0.00003  -0.00003   3.85686
   R20        3.90691   0.00000   0.00000   0.00002   0.00002   3.90693
   R21        1.80319   0.00001   0.00000   0.00001   0.00001   1.80320
   R22        1.80285   0.00001   0.00000   0.00001   0.00001   1.80286
   R23        1.80327   0.00000   0.00000   0.00000   0.00000   1.80326
   R24        1.80283   0.00000   0.00000  -0.00001  -0.00001   1.80282
   R25        1.91719   0.00001   0.00000   0.00001   0.00001   1.91720
   R26        1.91833   0.00001   0.00000   0.00002   0.00002   1.91835
   R27        1.93570   0.00000   0.00000   0.00002   0.00002   1.93571
   R28        2.27495   0.00001   0.00000   0.00001   0.00001   2.27496
   R29        2.45398   0.00001   0.00000   0.00002   0.00002   2.45399
   R30        1.81065   0.00000   0.00000   0.00001   0.00001   1.81065
   R31        2.30306   0.00001   0.00000   0.00001   0.00001   2.30308
   R32        2.44647   0.00001   0.00000   0.00000   0.00000   2.44648
   R33        1.90420   0.00000   0.00000   0.00000   0.00000   1.90420
   R34        1.90955   0.00000   0.00000   0.00001   0.00001   1.90956
   R35        1.80959   0.00000   0.00000   0.00001   0.00001   1.80960
    A1        1.91639   0.00000   0.00000   0.00000   0.00000   1.91639
    A2        1.92714   0.00000   0.00000  -0.00002  -0.00002   1.92713
    A3        1.94239   0.00000   0.00000   0.00002   0.00002   1.94241
    A4        1.87529   0.00000   0.00000  -0.00001  -0.00001   1.87528
    A5        1.90590   0.00000   0.00000   0.00002   0.00002   1.90591
    A6        1.89531   0.00000   0.00000  -0.00001  -0.00001   1.89530
    A7        1.92961   0.00000   0.00000  -0.00002  -0.00002   1.92959
    A8        1.93122   0.00000   0.00000   0.00000   0.00000   1.93123
    A9        1.97893   0.00000   0.00000   0.00001   0.00001   1.97894
   A10        1.85991   0.00000   0.00000  -0.00001  -0.00001   1.85990
   A11        1.88575   0.00000   0.00000  -0.00001  -0.00001   1.88574
   A12        1.87350   0.00000   0.00000   0.00003   0.00003   1.87353
   A13        1.94482   0.00000   0.00000  -0.00001  -0.00001   1.94481
   A14        1.89763   0.00000   0.00000   0.00000   0.00000   1.89764
   A15        1.95702   0.00000   0.00000   0.00001   0.00001   1.95703
   A16        1.89785   0.00000   0.00000   0.00001   0.00001   1.89785
   A17        1.89977   0.00000   0.00000   0.00000   0.00000   1.89977
   A18        1.86421   0.00000   0.00000  -0.00001  -0.00001   1.86420
   A19        1.91147   0.00000   0.00000   0.00002   0.00002   1.91150
   A20        1.99450   0.00000   0.00000   0.00002   0.00002   1.99452
   A21        1.97869   0.00000   0.00000   0.00001   0.00001   1.97870
   A22        1.82032   0.00000   0.00000  -0.00002  -0.00002   1.82030
   A23        1.87474   0.00000   0.00000  -0.00001  -0.00001   1.87473
   A24        1.87405   0.00000   0.00000  -0.00003  -0.00003   1.87402
   A25        1.64002   0.00000   0.00000  -0.00007  -0.00007   1.63995
   A26        1.64715   0.00000   0.00000   0.00007   0.00007   1.64722
   A27        1.74018   0.00000   0.00000  -0.00001  -0.00001   1.74017
   A28        1.72392   0.00000   0.00000   0.00002   0.00002   1.72394
   A29        1.58436   0.00000   0.00000  -0.00002  -0.00002   1.58434
   A30        1.56599   0.00000   0.00000  -0.00002  -0.00002   1.56597
   A31        1.47674   0.00000   0.00000   0.00000   0.00000   1.47674
   A32        1.54750   0.00000   0.00000   0.00010   0.00010   1.54760
   A33        1.53860   0.00000   0.00000  -0.00007  -0.00007   1.53853
   A34        1.51884   0.00000   0.00000  -0.00001  -0.00001   1.51884
   A35        2.81756   0.00000   0.00000  -0.00001  -0.00001   2.81756
   A36        1.43675   0.00000   0.00000   0.00001   0.00001   1.43676
   A37        1.38320   0.00000   0.00000  -0.00002  -0.00002   1.38318
   A38        1.98281   0.00000   0.00000  -0.00014  -0.00014   1.98267
   A39        2.26186   0.00000   0.00000  -0.00007  -0.00007   2.26179
   A40        1.85781   0.00000   0.00000   0.00003   0.00003   1.85784
   A41        2.00193   0.00000   0.00000   0.00005   0.00005   2.00199
   A42        2.17143   0.00000   0.00000   0.00007   0.00007   2.17151
   A43        1.85766   0.00000   0.00000  -0.00002  -0.00002   1.85763
   A44        1.92846   0.00000   0.00000  -0.00002  -0.00002   1.92844
   A45        1.94442   0.00000   0.00000   0.00002   0.00002   1.94444
   A46        1.96599   0.00000   0.00000   0.00000   0.00000   1.96599
   A47        1.87428   0.00000   0.00000  -0.00002  -0.00002   1.87426
   A48        1.88674   0.00000   0.00000  -0.00002  -0.00002   1.88672
   A49        1.85994   0.00000   0.00000   0.00004   0.00004   1.85998
   A50        2.10554  -0.00001   0.00000   0.00000   0.00000   2.10555
   A51        2.06941  -0.00001   0.00000  -0.00003  -0.00003   2.06938
   A52        2.10823   0.00001   0.00000   0.00002   0.00002   2.10826
   A53        2.60806  -0.00001   0.00000   0.00006   0.00006   2.60812
   A54        1.99961  -0.00001   0.00000  -0.00004  -0.00004   1.99957
   A55        2.10970   0.00000   0.00000  -0.00003  -0.00003   2.10968
   A56        2.10032   0.00000   0.00000   0.00003   0.00003   2.10035
   A57        2.07245   0.00000   0.00000   0.00000   0.00000   2.07245
   A58        1.95745   0.00000   0.00000  -0.00004  -0.00004   1.95742
   A59        1.92469   0.00000   0.00000   0.00001   0.00001   1.92471
   A60        1.92807   0.00000   0.00000   0.00000   0.00000   1.92808
   A61        1.94632   0.00000   0.00000   0.00001   0.00001   1.94633
   A62        1.83937   0.00000   0.00000   0.00000   0.00000   1.83937
   A63        1.86397   0.00000   0.00000   0.00000   0.00000   1.86397
   A64        2.00807   0.00000   0.00000  -0.00001  -0.00001   2.00806
   A65        1.97957   0.00001   0.00000   0.00002   0.00002   1.97960
   A66        3.11676   0.00000   0.00000  -0.00007  -0.00007   3.11669
   A67        3.28717   0.00000   0.00000   0.00001   0.00001   3.28717
   A68        3.10677   0.00000   0.00000   0.00000   0.00000   3.10677
   A69        3.15663   0.00000   0.00000   0.00009   0.00009   3.15671
    D1        1.03605   0.00000   0.00000   0.00006   0.00006   1.03611
    D2       -1.02036   0.00000   0.00000   0.00008   0.00008  -1.02029
    D3       -3.12641   0.00000   0.00000   0.00003   0.00003  -3.12637
    D4       -1.02861   0.00000   0.00000   0.00008   0.00008  -1.02853
    D5       -3.08502   0.00000   0.00000   0.00010   0.00010  -3.08492
    D6        1.09212   0.00000   0.00000   0.00006   0.00006   1.09218
    D7       -3.13482   0.00000   0.00000   0.00009   0.00009  -3.13473
    D8        1.09195   0.00000   0.00000   0.00011   0.00011   1.09206
    D9       -1.01409   0.00000   0.00000   0.00007   0.00007  -1.01402
   D10        1.17696   0.00000   0.00000   0.00020   0.00020   1.17716
   D11       -0.90500   0.00000   0.00000   0.00022   0.00022  -0.90478
   D12       -2.99406   0.00000   0.00000   0.00016   0.00016  -2.99390
   D13       -0.92163   0.00000   0.00000   0.00023   0.00023  -0.92141
   D14       -3.00360   0.00000   0.00000   0.00025   0.00025  -3.00334
   D15        1.19053   0.00000   0.00000   0.00018   0.00018   1.19072
   D16       -2.93856   0.00000   0.00000   0.00023   0.00023  -2.93833
   D17        1.26267   0.00000   0.00000   0.00025   0.00025   1.26292
   D18       -0.82639   0.00000   0.00000   0.00018   0.00018  -0.82620
   D19        2.05971   0.00000   0.00000   0.00003   0.00003   2.05974
   D20       -1.08244   0.00000   0.00000   0.00005   0.00005  -1.08239
   D21       -2.07836   0.00000   0.00000   0.00000   0.00000  -2.07836
   D22        1.06267   0.00000   0.00000   0.00002   0.00002   1.06269
   D23       -0.07865   0.00000   0.00000   0.00001   0.00001  -0.07865
   D24        3.06238   0.00000   0.00000   0.00002   0.00002   3.06240
   D25       -3.07049   0.00000   0.00000  -0.00001  -0.00001  -3.07050
   D26       -1.03595   0.00000   0.00000  -0.00001  -0.00001  -1.03596
   D27        1.11933   0.00000   0.00000  -0.00002  -0.00002   1.11931
   D28        1.12123   0.00000   0.00000  -0.00001  -0.00001   1.12122
   D29       -3.12742   0.00000   0.00000  -0.00001  -0.00001  -3.12742
   D30       -0.97213   0.00000   0.00000  -0.00003  -0.00003  -0.97216
   D31       -0.93605   0.00000   0.00000  -0.00002  -0.00002  -0.93606
   D32        1.09849   0.00000   0.00000  -0.00001  -0.00001   1.09848
   D33       -3.02941   0.00000   0.00000  -0.00003  -0.00003  -3.02944
   D34        2.45995   0.00000   0.00000   0.00019   0.00019   2.46014
   D35       -0.72270   0.00000   0.00000   0.00017   0.00017  -0.72253
   D36       -1.73669   0.00000   0.00000   0.00022   0.00022  -1.73647
   D37        1.36385   0.00000   0.00000   0.00020   0.00020   1.36404
   D38        0.24929   0.00000   0.00000   0.00019   0.00019   0.24947
   D39       -2.93336   0.00000   0.00000   0.00017   0.00017  -2.93320
   D40       -2.63362   0.00000   0.00000  -0.00030  -0.00030  -2.63392
   D41        1.46913   0.00000   0.00000  -0.00030  -0.00030   1.46883
   D42       -0.58730   0.00000   0.00000  -0.00031  -0.00031  -0.58761
   D43        1.53541   0.00000   0.00000  -0.00033  -0.00033   1.53508
   D44       -0.64503   0.00000   0.00000  -0.00033  -0.00033  -0.64536
   D45       -2.70146   0.00000   0.00000  -0.00034  -0.00034  -2.70180
   D46       -0.41367   0.00000   0.00000  -0.00028  -0.00028  -0.41395
   D47       -2.59411   0.00000   0.00000  -0.00029  -0.00029  -2.59439
   D48        1.63265   0.00000   0.00000  -0.00030  -0.00030   1.63235
   D49       -0.05956   0.00000   0.00000  -0.00018  -0.00018  -0.05974
   D50       -2.49737   0.00000   0.00000   0.00012   0.00012  -2.49725
   D51        1.68200   0.00000   0.00000  -0.00019  -0.00019   1.68181
   D52       -0.75581   0.00000   0.00000   0.00011   0.00011  -0.75570
   D53       -1.78352   0.00000   0.00000  -0.00020  -0.00020  -1.78372
   D54        2.06186   0.00000   0.00000   0.00010   0.00010   2.06196
   D55        3.11685   0.00000   0.00000  -0.00018  -0.00018   3.11667
   D56        0.67904   0.00000   0.00000   0.00012   0.00012   0.67916
   D57        0.20802   0.00000   0.00000  -0.00020  -0.00020   0.20782
   D58        2.56604   0.00000   0.00000  -0.00003  -0.00003   2.56602
   D59       -2.26930   0.00000   0.00000   0.00006   0.00006  -2.26924
   D60        0.08872   0.00000   0.00000   0.00023   0.00023   0.08895
   D61        0.26017   0.00000   0.00000  -0.00001  -0.00001   0.26017
   D62        2.59612   0.00000   0.00000   0.00012   0.00012   2.59624
   D63       -1.47874   0.00000   0.00000  -0.00001  -0.00001  -1.47875
   D64        0.85720   0.00000   0.00000   0.00012   0.00012   0.85732
   D65        1.98214   0.00000   0.00000   0.00000   0.00000   1.98214
   D66       -1.96510   0.00000   0.00000   0.00013   0.00013  -1.96497
   D67       -2.91650   0.00000   0.00000  -0.00001  -0.00001  -2.91651
   D68       -0.58055   0.00000   0.00000   0.00011   0.00011  -0.58044
   D69        1.78602   0.00000   0.00000   0.00027   0.00027   1.78628
   D70        0.14266   0.00000   0.00000   0.00034   0.00034   0.14300
   D71       -2.85289   0.00000   0.00000   0.00036   0.00036  -2.85253
   D72       -1.45342   0.00000   0.00000   0.00044   0.00044  -1.45298
   D73       -1.33138   0.00000   0.00000   0.00034   0.00034  -1.33104
   D74       -2.76082   0.00000   0.00000   0.00030   0.00030  -2.76052
   D75       -0.59236   0.00000   0.00000   0.00031   0.00031  -0.59205
   D76        1.42370   0.00000   0.00000   0.00032   0.00032   1.42401
   D77       -1.12072   0.00000   0.00000   0.00023   0.00023  -1.12049
   D78        1.04774   0.00000   0.00000   0.00024   0.00024   1.04798
   D79        3.06379   0.00000   0.00000   0.00025   0.00025   3.06404
   D80        1.87926   0.00000   0.00000   0.00024   0.00024   1.87950
   D81       -2.23546   0.00000   0.00000   0.00024   0.00024  -2.23522
   D82       -0.21941   0.00000   0.00000   0.00025   0.00025  -0.21916
   D83        0.47836   0.00000   0.00000   0.00013   0.00013   0.47849
   D84        2.64682   0.00000   0.00000   0.00013   0.00013   2.64696
   D85       -1.62031   0.00000   0.00000   0.00015   0.00015  -1.62016
   D86        0.35525   0.00000   0.00000   0.00024   0.00024   0.35548
   D87        2.52371   0.00000   0.00000   0.00024   0.00024   2.52395
   D88       -1.74342   0.00000   0.00000   0.00025   0.00025  -1.74317
   D89        1.35786   0.00000   0.00000  -0.00015  -0.00015   1.35770
   D90       -1.77379   0.00000   0.00000  -0.00007  -0.00007  -1.77386
   D91        2.95512   0.00000   0.00000  -0.00017  -0.00017   2.95495
   D92       -0.22593   0.00000   0.00000  -0.00014  -0.00014  -0.22607
   D93        1.82031   0.00000   0.00000  -0.00024  -0.00024   1.82007
   D94       -1.32072   0.00000   0.00000  -0.00026  -0.00026  -1.32097
   D95       -0.01040   0.00000   0.00000  -0.00009  -0.00009  -0.01048
   D96        3.13064   0.00000   0.00000  -0.00007  -0.00007   3.13057
   D97        0.04381   0.00000   0.00000   0.00000   0.00000   0.04381
   D98       -3.05737   0.00000   0.00000   0.00002   0.00002  -3.05735
   D99        0.04528   0.00000   0.00000   0.00001   0.00001   0.04529
   D100      -3.13651   0.00000   0.00000  -0.00001  -0.00001  -3.13652
         Item               Value     Threshold  Converged?
 Maximum Force            0.000011     0.000450     YES
 RMS     Force            0.000003     0.000300     YES
 Maximum Displacement     0.000944     0.001800     YES
 RMS     Displacement     0.000221     0.001200     YES
 Predicted change in Energy=-5.635641D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5214         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.0828         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.0828         -DE/DX =    0.0                 !
 ! R4    R(1,5)                  1.084          -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.0851         -DE/DX =    0.0                 !
 ! R6    R(2,21)                 1.4897         -DE/DX =    0.0                 !
 ! R7    R(2,22)                 1.5159         -DE/DX =    0.0                 !
 ! R8    R(7,8)                  1.5223         -DE/DX =    0.0                 !
 ! R9    R(7,9)                  1.0848         -DE/DX =    0.0                 !
 ! R10   R(7,10)                 1.0832         -DE/DX =    0.0                 !
 ! R11   R(7,11)                 1.085          -DE/DX =    0.0                 !
 ! R12   R(8,12)                 1.0875         -DE/DX =    0.0                 !
 ! R13   R(8,29)                 1.5149         -DE/DX =    0.0                 !
 ! R14   R(8,30)                 1.4678         -DE/DX =    0.0                 !
 ! R15   R(13,14)                2.2636         -DE/DX =    0.0                 !
 ! R16   R(13,15)                2.3241         -DE/DX =    0.0                 !
 ! R17   R(13,16)                2.3061         -DE/DX =    0.0                 !
 ! R18   R(13,23)                2.0786         -DE/DX =    0.0                 !
 ! R19   R(13,30)                2.041          -DE/DX =    0.0                 !
 ! R20   R(13,31)                2.0674         -DE/DX =    0.0                 !
 ! R21   R(15,19)                0.9542         -DE/DX =    0.0                 !
 ! R22   R(15,20)                0.954          -DE/DX =    0.0                 !
 ! R23   R(16,17)                0.9542         -DE/DX =    0.0                 !
 ! R24   R(16,18)                0.954          -DE/DX =    0.0                 !
 ! R25   R(21,26)                1.0145         -DE/DX =    0.0                 !
 ! R26   R(21,27)                1.0151         -DE/DX =    0.0                 !
 ! R27   R(21,28)                1.0243         -DE/DX =    0.0                 !
 ! R28   R(22,23)                1.2039         -DE/DX =    0.0                 !
 ! R29   R(22,24)                1.2986         -DE/DX =    0.0                 !
 ! R30   R(24,25)                0.9582         -DE/DX =    0.0                 !
 ! R31   R(29,31)                1.2187         -DE/DX =    0.0                 !
 ! R32   R(29,32)                1.2946         -DE/DX =    0.0                 !
 ! R33   R(30,34)                1.0077         -DE/DX =    0.0                 !
 ! R34   R(30,35)                1.0105         -DE/DX =    0.0                 !
 ! R35   R(32,33)                0.9576         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              109.801          -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              110.4172         -DE/DX =    0.0                 !
 ! A3    A(2,1,5)              111.2906         -DE/DX =    0.0                 !
 ! A4    A(3,1,4)              107.446          -DE/DX =    0.0                 !
 ! A5    A(3,1,5)              109.1999         -DE/DX =    0.0                 !
 ! A6    A(4,1,5)              108.5931         -DE/DX =    0.0                 !
 ! A7    A(1,2,6)              110.5586         -DE/DX =    0.0                 !
 ! A8    A(1,2,21)             110.651          -DE/DX =    0.0                 !
 ! A9    A(1,2,22)             113.3844         -DE/DX =    0.0                 !
 ! A10   A(6,2,21)             106.5649         -DE/DX =    0.0                 !
 ! A11   A(6,2,22)             108.0456         -DE/DX =    0.0                 !
 ! A12   A(21,2,22)            107.3437         -DE/DX =    0.0                 !
 ! A13   A(8,7,9)              111.4301         -DE/DX =    0.0                 !
 ! A14   A(8,7,10)             108.7262         -DE/DX =    0.0                 !
 ! A15   A(8,7,11)             112.129          -DE/DX =    0.0                 !
 ! A16   A(9,7,10)             108.7387         -DE/DX =    0.0                 !
 ! A17   A(9,7,11)             108.8487         -DE/DX =    0.0                 !
 ! A18   A(10,7,11)            106.8111         -DE/DX =    0.0                 !
 ! A19   A(7,8,12)             109.5193         -DE/DX =    0.0                 !
 ! A20   A(7,8,29)             114.2763         -DE/DX =    0.0                 !
 ! A21   A(7,8,30)             113.3708         -DE/DX =    0.0                 !
 ! A22   A(12,8,29)            104.2965         -DE/DX =    0.0                 !
 ! A23   A(12,8,30)            107.4146         -DE/DX =    0.0                 !
 ! A24   A(29,8,30)            107.3751         -DE/DX =    0.0                 !
 ! A25   A(14,13,15)            93.9662         -DE/DX =    0.0                 !
 ! A26   A(14,13,16)            94.3745         -DE/DX =    0.0                 !
 ! A27   A(14,13,23)            99.705          -DE/DX =    0.0                 !
 ! A28   A(14,13,30)            98.7735         -DE/DX =    0.0                 !
 ! A29   A(15,13,23)            90.777          -DE/DX =    0.0                 !
 ! A30   A(15,13,30)            89.7246         -DE/DX =    0.0                 !
 ! A31   A(15,13,31)            84.611          -DE/DX =    0.0                 !
 ! A32   A(16,13,23)            88.6652         -DE/DX =    0.0                 !
 ! A33   A(16,13,30)            88.1555         -DE/DX =    0.0                 !
 ! A34   A(16,13,31)            87.0234         -DE/DX =    0.0                 !
 ! A35   A(23,13,30)           161.4345         -DE/DX =    0.0                 !
 ! A36   A(23,13,31)            82.3199         -DE/DX =    0.0                 !
 ! A37   A(30,13,31)            79.2514         -DE/DX =    0.0                 !
 ! A38   A(13,15,19)           113.6068         -DE/DX =    0.0                 !
 ! A39   A(13,15,20)           129.5948         -DE/DX =    0.0                 !
 ! A40   A(19,15,20)           106.4445         -DE/DX =    0.0                 !
 ! A41   A(13,16,17)           114.7023         -DE/DX =    0.0                 !
 ! A42   A(13,16,18)           124.4139         -DE/DX =    0.0                 !
 ! A43   A(17,16,18)           106.4358         -DE/DX =    0.0                 !
 ! A44   A(2,21,26)            110.4926         -DE/DX =    0.0                 !
 ! A45   A(2,21,27)            111.4069         -DE/DX =    0.0                 !
 ! A46   A(2,21,28)            112.6431         -DE/DX =    0.0                 !
 ! A47   A(26,21,27)           107.3884         -DE/DX =    0.0                 !
 ! A48   A(26,21,28)           108.1024         -DE/DX =    0.0                 !
 ! A49   A(27,21,28)           106.5666         -DE/DX =    0.0                 !
 ! A50   A(2,22,23)            120.6388         -DE/DX =    0.0                 !
 ! A51   A(2,22,24)            118.5684         -DE/DX =    0.0                 !
 ! A52   A(23,22,24)           120.7928         -DE/DX =    0.0                 !
 ! A53   A(13,23,22)           149.4306         -DE/DX =    0.0                 !
 ! A54   A(22,24,25)           114.569          -DE/DX =    0.0                 !
 ! A55   A(8,29,31)            120.877          -DE/DX =    0.0                 !
 ! A56   A(8,29,32)            120.3392         -DE/DX =    0.0                 !
 ! A57   A(31,29,32)           118.7429         -DE/DX =    0.0                 !
 ! A58   A(8,30,13)            112.1539         -DE/DX =    0.0                 !
 ! A59   A(8,30,34)            110.2767         -DE/DX =    0.0                 !
 ! A60   A(8,30,35)            110.4703         -DE/DX =    0.0                 !
 ! A61   A(13,30,34)           111.5157         -DE/DX =    0.0                 !
 ! A62   A(13,30,35)           105.388          -DE/DX =    0.0                 !
 ! A63   A(34,30,35)           106.7977         -DE/DX =    0.0                 !
 ! A64   A(13,31,29)           115.0537         -DE/DX =    0.0                 !
 ! A65   A(29,32,33)           113.421          -DE/DX =    0.0                 !
 ! A66   L(14,13,31,15,-1)     178.5772         -DE/DX =    0.0                 !
 ! A67   L(15,13,16,14,-1)     188.3407         -DE/DX =    0.0                 !
 ! A68   L(14,13,31,15,-2)     178.005          -DE/DX =    0.0                 !
 ! A69   L(15,13,16,14,-2)     180.8613         -DE/DX =    0.0                 !
 ! D1    D(3,1,2,6)             59.3613         -DE/DX =    0.0                 !
 ! D2    D(3,1,2,21)           -58.4625         -DE/DX =    0.0                 !
 ! D3    D(3,1,2,22)          -179.13           -DE/DX =    0.0                 !
 ! D4    D(4,1,2,6)            -58.9348         -DE/DX =    0.0                 !
 ! D5    D(4,1,2,21)          -176.7587         -DE/DX =    0.0                 !
 ! D6    D(4,1,2,22)            62.5739         -DE/DX =    0.0                 !
 ! D7    D(5,1,2,6)           -179.6118         -DE/DX =    0.0                 !
 ! D8    D(5,1,2,21)            62.5643         -DE/DX =    0.0                 !
 ! D9    D(5,1,2,22)           -58.1031         -DE/DX =    0.0                 !
 ! D10   D(1,2,21,26)           67.4349         -DE/DX =    0.0                 !
 ! D11   D(1,2,21,27)          -51.8528         -DE/DX =    0.0                 !
 ! D12   D(1,2,21,28)         -171.5468         -DE/DX =    0.0                 !
 ! D13   D(6,2,21,26)          -52.8057         -DE/DX =    0.0                 !
 ! D14   D(6,2,21,27)         -172.0934         -DE/DX =    0.0                 !
 ! D15   D(6,2,21,28)           68.2126         -DE/DX =    0.0                 !
 ! D16   D(22,2,21,26)        -168.3669         -DE/DX =    0.0                 !
 ! D17   D(22,2,21,27)          72.3455         -DE/DX =    0.0                 !
 ! D18   D(22,2,21,28)         -47.3486         -DE/DX =    0.0                 !
 ! D19   D(1,2,22,23)          118.0125         -DE/DX =    0.0                 !
 ! D20   D(1,2,22,24)          -62.0193         -DE/DX =    0.0                 !
 ! D21   D(6,2,22,23)         -119.0814         -DE/DX =    0.0                 !
 ! D22   D(6,2,22,24)           60.8867         -DE/DX =    0.0                 !
 ! D23   D(21,2,22,23)          -4.5065         -DE/DX =    0.0                 !
 ! D24   D(21,2,22,24)         175.4616         -DE/DX =    0.0                 !
 ! D25   D(9,7,8,12)          -175.9263         -DE/DX =    0.0                 !
 ! D26   D(9,7,8,29)           -59.3558         -DE/DX =    0.0                 !
 ! D27   D(9,7,8,30)            64.133          -DE/DX =    0.0                 !
 ! D28   D(10,7,8,12)           64.2417         -DE/DX =    0.0                 !
 ! D29   D(10,7,8,29)         -179.1878         -DE/DX =    0.0                 !
 ! D30   D(10,7,8,30)          -55.699          -DE/DX =    0.0                 !
 ! D31   D(11,7,8,12)          -53.6316         -DE/DX =    0.0                 !
 ! D32   D(11,7,8,29)           62.9389         -DE/DX =    0.0                 !
 ! D33   D(11,7,8,30)         -173.5723         -DE/DX =    0.0                 !
 ! D34   D(7,8,29,31)          140.945          -DE/DX =    0.0                 !
 ! D35   D(7,8,29,32)          -41.4075         -DE/DX =    0.0                 !
 ! D36   D(12,8,29,31)         -99.5049         -DE/DX =    0.0                 !
 ! D37   D(12,8,29,32)          78.1426         -DE/DX =    0.0                 !
 ! D38   D(30,8,29,31)          14.2832         -DE/DX =    0.0                 !
 ! D39   D(30,8,29,32)        -168.0694         -DE/DX =    0.0                 !
 ! D40   D(7,8,30,13)         -150.8953         -DE/DX =    0.0                 !
 ! D41   D(7,8,30,34)           84.1749         -DE/DX =    0.0                 !
 ! D42   D(7,8,30,35)          -33.6497         -DE/DX =    0.0                 !
 ! D43   D(12,8,30,13)          87.9724         -DE/DX =    0.0                 !
 ! D44   D(12,8,30,34)         -36.9575         -DE/DX =    0.0                 !
 ! D45   D(12,8,30,35)        -154.782          -DE/DX =    0.0                 !
 ! D46   D(29,8,30,13)         -23.7015         -DE/DX =    0.0                 !
 ! D47   D(29,8,30,34)        -148.6313         -DE/DX =    0.0                 !
 ! D48   D(29,8,30,35)          93.5441         -DE/DX =    0.0                 !
 ! D49   D(14,13,15,19)         -3.4128         -DE/DX =    0.0                 !
 ! D50   D(14,13,15,20)       -143.0889         -DE/DX =    0.0                 !
 ! D51   D(23,13,15,19)         96.3713         -DE/DX =    0.0                 !
 ! D52   D(23,13,15,20)        -43.3048         -DE/DX =    0.0                 !
 ! D53   D(30,13,15,19)       -102.1883         -DE/DX =    0.0                 !
 ! D54   D(30,13,15,20)        118.1356         -DE/DX =    0.0                 !
 ! D55   D(31,13,15,19)        178.5822         -DE/DX =    0.0                 !
 ! D56   D(31,13,15,20)         38.9061         -DE/DX =    0.0                 !
 ! D57   D(19,15,16,17)         11.9186         -DE/DX =    0.0                 !
 ! D58   D(19,15,16,18)        147.0234         -DE/DX =    0.0                 !
 ! D59   D(20,15,16,17)       -130.0216         -DE/DX =    0.0                 !
 ! D60   D(20,15,16,18)          5.0832         -DE/DX =    0.0                 !
 ! D61   D(14,13,16,17)         14.9069         -DE/DX =    0.0                 !
 ! D62   D(14,13,16,18)        148.7469         -DE/DX =    0.0                 !
 ! D63   D(23,13,16,17)        -84.7258         -DE/DX =    0.0                 !
 ! D64   D(23,13,16,18)         49.1142         -DE/DX =    0.0                 !
 ! D65   D(30,13,16,17)        113.568          -DE/DX =    0.0                 !
 ! D66   D(30,13,16,18)       -112.592          -DE/DX =    0.0                 !
 ! D67   D(31,13,16,17)       -167.1032         -DE/DX =    0.0                 !
 ! D68   D(31,13,16,18)        -33.2633         -DE/DX =    0.0                 !
 ! D69   D(14,13,23,22)        102.3313         -DE/DX =    0.0                 !
 ! D70   D(15,13,23,22)          8.1738         -DE/DX =    0.0                 !
 ! D71   D(16,13,23,22)       -163.4584         -DE/DX =    0.0                 !
 ! D72   D(30,13,23,22)        -83.2749         -DE/DX =    0.0                 !
 ! D73   D(31,13,23,22)        -76.2825         -DE/DX =    0.0                 !
 ! D74   D(14,13,30,8)        -158.1834         -DE/DX =    0.0                 !
 ! D75   D(14,13,30,34)        -33.9396         -DE/DX =    0.0                 !
 ! D76   D(14,13,30,35)         81.5718         -DE/DX =    0.0                 !
 ! D77   D(15,13,30,8)         -64.2127         -DE/DX =    0.0                 !
 ! D78   D(15,13,30,34)         60.0311         -DE/DX =    0.0                 !
 ! D79   D(15,13,30,35)        175.5425         -DE/DX =    0.0                 !
 ! D80   D(16,13,30,8)         107.6735         -DE/DX =    0.0                 !
 ! D81   D(16,13,30,34)       -128.0826         -DE/DX =    0.0                 !
 ! D82   D(16,13,30,35)        -12.5713         -DE/DX =    0.0                 !
 ! D83   D(23,13,30,8)          27.408          -DE/DX =    0.0                 !
 ! D84   D(23,13,30,34)        151.6518         -DE/DX =    0.0                 !
 ! D85   D(23,13,30,35)        -92.8368         -DE/DX =    0.0                 !
 ! D86   D(31,13,30,8)          20.3543         -DE/DX =    0.0                 !
 ! D87   D(31,13,30,34)        144.5981         -DE/DX =    0.0                 !
 ! D88   D(31,13,30,35)        -99.8906         -DE/DX =    0.0                 !
 ! D89   D(15,13,31,29)         77.7994         -DE/DX =    0.0                 !
 ! D90   D(16,13,31,29)       -101.6309         -DE/DX =    0.0                 !
 ! D91   D(23,13,31,29)        169.316          -DE/DX =    0.0                 !
 ! D92   D(30,13,31,29)        -12.9451         -DE/DX =    0.0                 !
 ! D93   D(2,22,23,13)         104.296          -DE/DX =    0.0                 !
 ! D94   D(24,22,23,13)        -75.6715         -DE/DX =    0.0                 !
 ! D95   D(2,22,24,25)          -0.5956         -DE/DX =    0.0                 !
 ! D96   D(23,22,24,25)        179.3725         -DE/DX =    0.0                 !
 ! D97   D(8,29,31,13)           2.5101         -DE/DX =    0.0                 !
 ! D98   D(32,29,31,13)       -175.1742         -DE/DX =    0.0                 !
 ! D99   D(8,29,32,33)           2.5942         -DE/DX =    0.0                 !
 ! D100  D(31,29,32,33)       -179.7086         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar 24 04:19:51 2021, MaxMem=   805306368 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l9999.exe)
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 IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE
 WOULD HAVE SCHEDULED IT FOR A LATER HOUR.
 Job cpu time:       0 days 13 hours  2 minutes 33.0 seconds.
 File lengths (MBytes):  RWF=   2147 Int=      0 D2E=      0 Chk=     46 Scr=      2
 Normal termination of Gaussian 09 at Wed Mar 24 04:19:51 2021.
